Benzothiazole, 2-methyl-5-(trifluoromethyl)-
TL;DR: Benzothiazole, 2-methyl-5-(trifluoromethyl)- (CAS 398-99-2) is a chemical compound with molecular formula C9H6F3NS and molecular weight 217.02 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-methyl-5-(trifluoromethyl)-1,3-benzothiazole
Also Known As: 2-Methyl-5-(trifluoromethyl)benzothiazole, 2-Methyl-5-(trifluoromethyl)-1,3-benzothiazole, 2-methyl-5-(trifluoromethyl)benzo[d]thiazole, Benzothiazole, 2-methyl-5-(trifluoromethyl)-, IFLab1_000728
| Molecular Formula | C9H6F3NS |
|---|---|
| Molecular Weight | 217.02 g/mol |
| LogP | 3.7 |
| Topological Polar Surface Area | 41.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 0 |
| Exact Mass | 217.0173 |
| Heavy Atoms | 14 |
| Complexity | 219.0 |
Chemical Identifiers
| CAS Number | 398-99-2 |
|---|---|
| SMILES | CC1=NC2=C(S1)C=CC(=C2)C(F)(F)F |
| InChIKey | XXIOZBPOLWETSU-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Benzothiazole, 2-methyl-5-(trifluoromethyl)- (CAS 398-99-2), with molecular formula C9H6F3NS and molecular weight 217.02 g/mol. IUPAC: 2-methyl-5-(trifluoromethyl)-1,3-benzothiazole.
Chemical Property Profile of Benzothiazole, 2-methyl-5-(trifluoromethyl)-
Property Insights of Benzothiazole, 2-methyl-5-(trifluoromethyl)-
The XLogP value of 3.7 indicates that Benzothiazole, 2-methyl-5-(trifluoromethyl)- is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 41.1 Ų, Benzothiazole, 2-methyl-5-(trifluoromethyl)- exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Benzothiazole, 2-methyl-5-(trifluoromethyl)- has 0 hydrogen bond donor(s) and 5 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Benzothiazole, 2-methyl-5-(trifluoromethyl)-?
The CAS number of Benzothiazole, 2-methyl-5-(trifluoromethyl)- is 398-99-2.
What is the molecular formula of Benzothiazole, 2-methyl-5-(trifluoromethyl)-?
The molecular formula of Benzothiazole, 2-methyl-5-(trifluoromethyl)- is C9H6F3NS.
What is the molecular weight of Benzothiazole, 2-methyl-5-(trifluoromethyl)-?
The molecular weight of Benzothiazole, 2-methyl-5-(trifluoromethyl)- is 217.02 g/mol.
Where can I buy Benzothiazole, 2-methyl-5-(trifluoromethyl)-?
You can request a quote for Benzothiazole, 2-methyl-5-(trifluoromethyl)- directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Benzothiazole, 2-methyl-5-(trifluoromethyl)-?
Yes, KEHONG BIO provides custom synthesis services for Benzothiazole, 2-methyl-5-(trifluoromethyl)- and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.