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| Other Sizes |
| Targets |
5-Chloro-2-benzothiazolinone targets various biological pathways depending on its derivatives. Benzothiazole derivatives are known for their antimicrobial, anticancer, and anti-inflammatory activities. The compound's benzothiazole core can interact with enzymes and receptors through hydrogen bonding, π-π stacking, and hydrophobic interactions. The chlorine substituent may enhance its biological activity by modulating electronic properties. The compound's role as a chemical intermediate suggests it can be used to generate compounds with diverse biological targets. Further research is needed to identify its specific molecular targets.
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| ln Vitro |
In vitro studies of 5-Chloro-2-benzothiazolinone have focused on its role as a chemical intermediate and its potential biological activities. Benzothiazole derivatives, including chlorinated variants, have demonstrated antimicrobial, anticancer, and anti-inflammatory activities in various cell-based assays. The compound's reactivity and stability have been characterized. Its purity and identity are assessed using analytical chemistry methods. These in vitro studies provide foundational data for understanding the compound's properties and its potential applications in pharmaceutical research and organic synthesis.
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| ln Vivo |
In vivo studies of 5-Chloro-2-benzothiazolinone are limited, as the compound is primarily used as a research chemical and chemical intermediate. Its derivatives may be evaluated in vivo for their biological activities. Benzothiazole derivatives have been studied in animal models for their antimicrobial, anticancer, and anti-inflammatory effects. However, comprehensive in vivo studies specifically targeting 5-Chloro-2-benzothiazolinone are not well documented in the available literature. Further research is needed to fully characterize its in vivo pharmacokinetic and pharmacodynamic properties.
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| Enzyme Assay |
In vitro enzyme and receptor binding assays for 5-Chloro-2-benzothiazolinone would involve testing its activity against targets relevant to benzothiazole derivatives. Antimicrobial activity would be assessed using standard disc diffusion or broth microdilution methods to determine minimum inhibitory concentrations (MICs). Anticancer activity would be evaluated using cell viability assays. Enzyme inhibition assays would be performed for potential targets such as kinases or proteases. The compound's purity and identity would be assessed using analytical chemistry methods. All assays would be performed with appropriate controls and standardized protocols.
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| Cell Assay |
In vitro cell-based assays for 5-Chloro-2-benzothiazolinone involve culturing cancer cell lines to evaluate its potential anticancer activity. Cells are treated with varying concentrations of the compound for specified durations (24-72 hours). Cell viability is assessed using MTT, CCK-8, or similar colorimetric assays. For antimicrobial studies, bacterial or fungal cultures are treated with the compound and cell viability is monitored. Apoptosis is quantified using flow cytometry with Annexin V/PI staining or via caspase activity measurements. All experiments are performed in triplicate with appropriate controls to ensure statistical reliability.
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| Animal Protocol |
In vivo animal experiments for 5-Chloro-2-benzothiazolinone would be conducted to evaluate its potential antimicrobial, anticancer, and anti-inflammatory activities. For antimicrobial studies, infected animals would be treated and pathogen load assessed. For anticancer studies, tumor-bearing animals would be treated and tumor growth monitored. For anti-inflammatory studies, animals with induced inflammation would be treated and inflammatory markers measured. Parameters assessed would include body weight, organ weights, and histopathology. Control groups receiving vehicle alone would be included for comparison. All procedures would comply with institutional animal care and use committee guidelines.
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| ADME/Pharmacokinetics |
The pharmacokinetic properties of 5-Chloro-2-benzothiazolinone reflect its nature as a small heterocyclic compound. It has a molecular weight consistent with its formula C7H4ClNOS. As a benzothiazole derivative, it would have moderate lipophilicity that facilitates absorption and distribution. The compound is expected to be metabolized through standard xenobiotic pathways in the liver. Complete pharmacokinetic profiling including half-life, clearance, volume of distribution, and bioavailability would require further systematic studies using appropriate analytical methods such as high-performance liquid chromatography-mass spectrometry.
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| Toxicity/Toxicokinetics |
The toxicity profile of 5-Chloro-2-benzothiazolinone has been evaluated in the context of its use as a research chemical. As a heterocyclic compound with a chlorine substituent, it may have irritant properties. Proper handling procedures including use of personal protective equipment are recommended when working with pure compound. The compound is not approved for human therapeutic use and is intended for research purposes only. Long-term toxicity studies would be needed to fully establish its safety profile. Benzothiazole derivatives should be handled with caution due to potential biological activities.
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| References |
[1]. Aydin, et al. Crystal structure of methyl 3-(5-chloro-2-oxo-1,3-benzothiazol-3(2H)-yl)propanoate. Analytical Sciences (2002), 18(12), 1401-1402.
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| Additional Infomation |
5-Chloro-2-benzothiazolinone (CAS# 20600-44-6) is a benzothiazole derivative with the molecular formula C7H4ClNOS. It is a heterocyclic compound featuring a benzene ring fused to a thiazole ring with a chlorine substituent at the 5 position and a ketone at the 2 position. The compound is used as a chemical intermediate in organic synthesis and pharmaceutical research. Benzothiazole derivatives are known for various biological activities including antimicrobial, anticancer, and anti-inflammatory properties. 5-Chloro-2-benzothiazolinone is intended for research use only and is not for human therapeutic use.
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| Molecular Formula |
C7H4CLNOS
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|---|---|
| Molecular Weight |
185.63
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| Exact Mass |
184.97
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| CAS # |
20600-44-6
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| PubChem CID |
603829
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| Appearance |
White to off-white solid powder
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| Density |
1.5±0.1 g/cm3
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| Index of Refraction |
1.670
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| LogP |
2.79
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| Hydrogen Bond Donor Count |
1
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| Hydrogen Bond Acceptor Count |
2
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| Rotatable Bond Count |
0
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| Heavy Atom Count |
11
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| Complexity |
187
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| Defined Atom Stereocenter Count |
0
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| SMILES |
ClC1C([H])=C([H])C2=C(C=1[H])N([H])C(=O)S2
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| InChi Key |
NOVHYVKPKWACML-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C7H4ClNOS/c8-4-1-2-6-5(3-4)9-7(10)11-6/h1-3H,(H,9,10)
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| Chemical Name |
5-chloro-3H-1,3-benzothiazol-2-one
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| HS Tariff Code |
2934.99.9001
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| Storage |
Powder -20°C 3 years 4°C 2 years In solvent -80°C 6 months -20°C 1 month |
| Shipping Condition |
Room temperature (This product is stable at ambient temperature for a few days during ordinary shipping and time spent in Customs)
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| Solubility (In Vitro) |
DMSO: 100 mg/mL (538.71 mM)
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| Solubility (In Vivo) |
Note: Listed below are some common formulations that may be used to formulate products with low water solubility (e.g. < 1 mg/mL), you may test these formulations using a minute amount of products to avoid loss of samples.
Injection Formulations
Injection Formulation 1: DMSO : Tween 80： Saline = 10 : 5 : 85 (i.e. 100 μL DMSO stock solution → 50 μL Tween 80 → 850 μL Saline)(e.g. IP/IV/IM/SC) *Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH ₂ O to obtain a clear solution. Injection Formulation 2: DMSO : PEG300 ：Tween 80 : Saline = 10 : 40 : 5 : 45 (i.e. 100 μL DMSO → 400 μLPEG300 → 50 μL Tween 80 → 450 μL Saline) Injection Formulation 3: DMSO : Corn oil = 10 : 90 (i.e. 100 μL DMSO → 900 μL Corn oil) Example: Take the Injection Formulation 3 (DMSO : Corn oil = 10 : 90) as an example, if 1 mL of 2.5 mg/mL working solution is to be prepared, you can take 100 μL 25 mg/mL DMSO stock solution and add to 900 μL corn oil, mix well to obtain a clear or suspension solution (2.5 mg/mL, ready for use in animals). View More
Injection Formulation 4: DMSO : 20% SBE-β-CD in saline = 10 : 90 [i.e. 100 μL DMSO → 900 μL (20% SBE-β-CD in saline)] Oral Formulations
Oral Formulation 1: Suspend in 0.5% CMC Na (carboxymethylcellulose sodium) Oral Formulation 2: Suspend in 0.5% Carboxymethyl cellulose Example: Take the Oral Formulation 1 (Suspend in 0.5% CMC Na) as an example, if 100 mL of 2.5 mg/mL working solution is to be prepared, you can first prepare 0.5% CMC Na solution by measuring 0.5 g CMC Na and dissolve it in 100 mL ddH2O to obtain a clear solution; then add 250 mg of the product to 100 mL 0.5% CMC Na solution, to make the suspension solution (2.5 mg/mL, ready for use in animals). View More
Oral Formulation 3: Dissolved in PEG400 (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 5.3871 mL | 26.9353 mL | 53.8706 mL | |
| 5 mM | 1.0774 mL | 5.3871 mL | 10.7741 mL | |
| 10 mM | 0.5387 mL | 2.6935 mL | 5.3871 mL |
*Note: Please select an appropriate solvent for the preparation of stock solution based on your experiment needs. For most products, DMSO can be used for preparing stock solutions (e.g. 5 mM, 10 mM, or 20 mM concentration); some products with high aqueous solubility may be dissolved in water directly. Solubility information is available at the above Solubility Data section. Once the stock solution is prepared, aliquot it to routine usage volumes and store at -20°C or -80°C. Avoid repeated freeze and thaw cycles.
Calculation results
Working concentration： mg/mL；
Method for preparing DMSO stock solution： mg drug pre-dissolved in μL DMSO (stock solution concentration mg/mL). Please contact us first if the concentration exceeds the DMSO solubility of the batch of drug.
Method for preparing in vivo formulation:：Take μL DMSO stock solution, next add μL PEG300, mix and clarify, next addμL Tween 80, mix and clarify, next add μL ddH2O，mix and clarify.
(1) Please be sure that the solution is clear before the addition of next solvent. Dissolution methods like vortex, ultrasound or warming and heat may be used to aid dissolving.
(2) Be sure to add the solvent(s) in order.
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