Methylethyl 2-chloro-5-((phenylthioxomethyl)amino)benzoate
TL;DR: Methylethyl 2-chloro-5-((phenylthioxomethyl)amino)benzoate (CAS 135812-52-1) is a chemical compound with molecular formula C17H16ClNO2S and molecular weight 333.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
propan-2-yl 5-(benzenecarbonothioylamino)-2-chlorobenzoate
Also Known As: Benzcarbothioanilide deriv., Methylethyl 2-chloro-5-((phenylthioxomethyl)amino)benzoate, Benzoic acid, 2-chloro-5-((phenylthioxomethyl)amino)-, 1-methylethyl ester, Methylethyl 2-chloro-5-[(phenylthioxomethyl)amino]benzoate, propan-2-yl 5-(benzenecarbonothioylamino)-2-chlorobenzoate
| Molecular Formula | C17H16ClNO2S |
|---|---|
| Molecular Weight | 333.06 g/mol |
| LogP | 4.6928 |
| Topological Polar Surface Area | 38.33 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 4 |
| Exact Mass | 333.05902 |
| Heavy Atoms | 22 |
| Complexity | 686.31323 |
Chemical Identifiers
| CAS Number | 135812-52-1 |
|---|---|
| SMILES | CC(C)OC(=O)C1=C(C=CC(=C1)NC(=S)C2=CC=CC=C2)Cl |
Product Overview
Methylethyl 2-chloro-5-((phenylthioxomethyl)amino)benzoate (CAS 135812-52-1), with molecular formula C17H16ClNO2S and molecular weight 333.06 g/mol. IUPAC: propan-2-yl 5-(benzenecarbonothioylamino)-2-chlorobenzoate.
Chemical Property Profile of Methylethyl 2-chloro-5-((phenylthioxomethyl)amino)benzoate
Property Insights of Methylethyl 2-chloro-5-((phenylthioxomethyl)amino)benzoate
The XLogP value of 4.6928 indicates that Methylethyl 2-chloro-5-((phenylthioxomethyl)amino)benzoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 38.33 Ų, Methylethyl 2-chloro-5-((phenylthioxomethyl)amino)benzoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Methylethyl 2-chloro-5-((phenylthioxomethyl)amino)benzoate has 1 hydrogen bond donor(s) and 3 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 Methylethyl 2-chloro-5-((phenylthioxomethyl)amino)benzoate?
The CAS number of Methylethyl 2-chloro-5-((phenylthioxomethyl)amino)benzoate is 135812-52-1.
What is the molecular formula of Methylethyl 2-chloro-5-((phenylthioxomethyl)amino)benzoate?
The molecular formula of Methylethyl 2-chloro-5-((phenylthioxomethyl)amino)benzoate is C17H16ClNO2S.
What is the molecular weight of Methylethyl 2-chloro-5-((phenylthioxomethyl)amino)benzoate?
The molecular weight of Methylethyl 2-chloro-5-((phenylthioxomethyl)amino)benzoate is 333.06 g/mol.
Where can I buy Methylethyl 2-chloro-5-((phenylthioxomethyl)amino)benzoate?
You can request a quote for Methylethyl 2-chloro-5-((phenylthioxomethyl)amino)benzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Methylethyl 2-chloro-5-((phenylthioxomethyl)amino)benzoate?
Yes, KEHONG BIO provides custom synthesis services for Methylethyl 2-chloro-5-((phenylthioxomethyl)amino)benzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.