![Methyl 2-{4-cyano-3-[(methoxycarbonyl)methylthio]isothiazol-5-ylthio}acetate structure](/static/products/7772/77729-65-8.webp)
Methyl 2-{4-cyano-3-[(methoxycarbonyl)methylthio]isothiazol-5-ylthio}acetate
TL;DR: Methyl 2-{4-cyano-3-[(methoxycarbonyl)methylthio]isothiazol-5-ylthio}acetate (CAS 77729-65-8) is a chemical compound with molecular formula C10H10N2O4S3 and molecular weight 317.98 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 2-[[4-cyano-3-(2-methoxy-2-oxoethyl)sulfanyl-1,2-thiazol-5-yl]sulfanyl]acetate
Also Known As: TimTec1_004417, A1173/0054493, dimethyl 2,2'-((4-cyanoisothiazole-3,5-diyl)bis(sulfanediyl))diacetate, dimethyl 2,2'-[(4-cyano-3,5-isothiazolediyl)bis(thio)]diacetate, dimethyl 2,2'-[(4-cyano-1,2-thiazole-3,5-diyl)disulfanediyl]diacetate
| Molecular Formula | C10H10N2O4S3 |
|---|---|
| Molecular Weight | 317.98 g/mol |
| LogP | 1.54498 |
| Topological Polar Surface Area | 89.28 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 6 |
| Exact Mass | 317.98026 |
| Heavy Atoms | 19 |
| Complexity | 471.8633 |
Chemical Identifiers
| CAS Number | 77729-65-8 |
|---|---|
| SMILES | COC(=O)CSC1=C(C(=NS1)SCC(=O)OC)C#N |
Product Overview
Methyl 2-{4-cyano-3-[(methoxycarbonyl)methylthio]isothiazol-5-ylthio}acetate (CAS 77729-65-8), with molecular formula C10H10N2O4S3 and molecular weight 317.98 g/mol. IUPAC: methyl 2-[[4-cyano-3-(2-methoxy-2-oxoethyl)sulfanyl-1,2-thiazol-5-yl]sulfanyl]acetate.
Chemical Property Profile of Methyl 2-{4-cyano-3-[(methoxycarbonyl)methylthio]isothiazol-5-ylthio}acetate
Property Insights of Methyl 2-{4-cyano-3-[(methoxycarbonyl)methylthio]isothiazol-5-ylthio}acetate
The XLogP value of 1.54498 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Methyl 2-{4-cyano-3-[(methoxycarbonyl)methylthio]isothiazol-5-ylthio}acetate. The TPSA of 89.28 Ų falls within the moderate polarity range, balancing permeability and solubility for Methyl 2-{4-cyano-3-[(methoxycarbonyl)methylthio]isothiazol-5-ylthio}acetate. Following Lipinski's Rule of Five, Methyl 2-{4-cyano-3-[(methoxycarbonyl)methylthio]isothiazol-5-ylthio}acetate has 0 hydrogen bond donor(s) and 9 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-{4-cyano-3-[(methoxycarbonyl)methylthio]isothiazol-5-ylthio}acetate?
The CAS number of Methyl 2-{4-cyano-3-[(methoxycarbonyl)methylthio]isothiazol-5-ylthio}acetate is 77729-65-8.
What is the molecular formula of Methyl 2-{4-cyano-3-[(methoxycarbonyl)methylthio]isothiazol-5-ylthio}acetate?
The molecular formula of Methyl 2-{4-cyano-3-[(methoxycarbonyl)methylthio]isothiazol-5-ylthio}acetate is C10H10N2O4S3.
What is the molecular weight of Methyl 2-{4-cyano-3-[(methoxycarbonyl)methylthio]isothiazol-5-ylthio}acetate?
The molecular weight of Methyl 2-{4-cyano-3-[(methoxycarbonyl)methylthio]isothiazol-5-ylthio}acetate is 317.98 g/mol.
Where can I buy Methyl 2-{4-cyano-3-[(methoxycarbonyl)methylthio]isothiazol-5-ylthio}acetate?
You can request a quote for Methyl 2-{4-cyano-3-[(methoxycarbonyl)methylthio]isothiazol-5-ylthio}acetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Methyl 2-{4-cyano-3-[(methoxycarbonyl)methylthio]isothiazol-5-ylthio}acetate?
Yes, KEHONG BIO provides custom synthesis services for Methyl 2-{4-cyano-3-[(methoxycarbonyl)methylthio]isothiazol-5-ylthio}acetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.