methyl 2-cyano-1,3-benzothiazole-3(2H)-carboxylate
TL;DR: methyl 2-cyano-1,3-benzothiazole-3(2H)-carboxylate (CAS 113372-40-0) is a chemical compound with molecular formula C10H8N2O2S and molecular weight 220.03 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 2-cyano-2H-1,3-benzothiazole-3-carboxylate
Also Known As: methyl 2-cyano-1,3-benzothiazole-3(2H)-carboxylate, methyl 2-cyano-2H-1,3-benzothiazole-3-carboxylate, 2,3-dihydro-3-methoxycarbonyl-2-benzothiazolecarbonitrile
| Molecular Formula | C10H8N2O2S |
|---|---|
| Molecular Weight | 220.03 g/mol |
| LogP | 1.9 |
| Topological Polar Surface Area | 78.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 1 |
| Exact Mass | 220.03065 |
| Heavy Atoms | 15 |
| Complexity | 312.0 |
Chemical Identifiers
| CAS Number | 113372-40-0 |
|---|---|
| SMILES | COC(=O)N1C(SC2=CC=CC=C21)C#N |
| InChIKey | FAUBTYSRQWGHHJ-UHFFFAOYSA-N |
Product Overview
methyl 2-cyano-1,3-benzothiazole-3(2H)-carboxylate (CAS 113372-40-0), with molecular formula C10H8N2O2S and molecular weight 220.03 g/mol. IUPAC: methyl 2-cyano-2H-1,3-benzothiazole-3-carboxylate.
Chemical Property Profile of methyl 2-cyano-1,3-benzothiazole-3(2H)-carboxylate
Property Insights of methyl 2-cyano-1,3-benzothiazole-3(2H)-carboxylate
The XLogP value of 1.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for methyl 2-cyano-1,3-benzothiazole-3(2H)-carboxylate. The TPSA of 78.6 Ų falls within the moderate polarity range, balancing permeability and solubility for methyl 2-cyano-1,3-benzothiazole-3(2H)-carboxylate. Following Lipinski's Rule of Five, methyl 2-cyano-1,3-benzothiazole-3(2H)-carboxylate has 0 hydrogen bond donor(s) and 4 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 methyl 2-cyano-1,3-benzothiazole-3(2H)-carboxylate?
The CAS number of methyl 2-cyano-1,3-benzothiazole-3(2H)-carboxylate is 113372-40-0.
What is the molecular formula of methyl 2-cyano-1,3-benzothiazole-3(2H)-carboxylate?
The molecular formula of methyl 2-cyano-1,3-benzothiazole-3(2H)-carboxylate is C10H8N2O2S.
What is the molecular weight of methyl 2-cyano-1,3-benzothiazole-3(2H)-carboxylate?
The molecular weight of methyl 2-cyano-1,3-benzothiazole-3(2H)-carboxylate is 220.03 g/mol.
Where can I buy methyl 2-cyano-1,3-benzothiazole-3(2H)-carboxylate?
You can request a quote for methyl 2-cyano-1,3-benzothiazole-3(2H)-carboxylate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for methyl 2-cyano-1,3-benzothiazole-3(2H)-carboxylate?
Yes, KEHONG BIO provides custom synthesis services for methyl 2-cyano-1,3-benzothiazole-3(2H)-carboxylate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.