Propanedioic acid, (2-oxo-3(2H)-benzothiazolyl)-, dimethyl ester
TL;DR: Propanedioic acid, (2-oxo-3(2H)-benzothiazolyl)-, dimethyl ester (CAS 61516-71-0) is a chemical compound with molecular formula C12H11NO5S and molecular weight 281.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
dimethyl 2-(2-oxo-1,3-benzothiazol-3-yl)propanedioate
Also Known As: dimethyl 2-(2-oxo-1,3-benzothiazol-3-yl)propanedioate, AE-641/11517115, dimethyl 2-(2-oxo-1,3-benzothiazol-3(2H)-yl)malonate, Dimethyl 2-(2-oxobenzothiazol-3-yl)propanedioate, Propanedioic acid, (2-oxo-3(2H)-benzothiazolyl)-, dimethyl ester
| Molecular Formula | C12H11NO5S |
|---|---|
| Molecular Weight | 281.04 g/mol |
| LogP | 0.9501 |
| Topological Polar Surface Area | 74.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 3 |
| Exact Mass | 281.0358 |
| Heavy Atoms | 19 |
| Complexity | 670.72974 |
Chemical Identifiers
| CAS Number | 61516-71-0 |
|---|---|
| SMILES | COC(=O)C(C(=O)OC)N1C2=CC=CC=C2SC1=O |
Product Overview
Propanedioic acid, (2-oxo-3(2H)-benzothiazolyl)-, dimethyl ester (CAS 61516-71-0), with molecular formula C12H11NO5S and molecular weight 281.04 g/mol. IUPAC: dimethyl 2-(2-oxo-1,3-benzothiazol-3-yl)propanedioate.
Chemical Property Profile of Propanedioic acid, (2-oxo-3(2H)-benzothiazolyl)-, dimethyl ester
Property Insights of Propanedioic acid, (2-oxo-3(2H)-benzothiazolyl)-, dimethyl ester
The XLogP value of 0.9501 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Propanedioic acid, (2-oxo-3(2H)-benzothiazolyl)-, dimethyl ester. The TPSA of 74.6 Ų falls within the moderate polarity range, balancing permeability and solubility for Propanedioic acid, (2-oxo-3(2H)-benzothiazolyl)-, dimethyl ester. Following Lipinski's Rule of Five, Propanedioic acid, (2-oxo-3(2H)-benzothiazolyl)-, dimethyl ester has 0 hydrogen bond donor(s) and 6 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 Propanedioic acid, (2-oxo-3(2H)-benzothiazolyl)-, dimethyl ester?
The CAS number of Propanedioic acid, (2-oxo-3(2H)-benzothiazolyl)-, dimethyl ester is 61516-71-0.
What is the molecular formula of Propanedioic acid, (2-oxo-3(2H)-benzothiazolyl)-, dimethyl ester?
The molecular formula of Propanedioic acid, (2-oxo-3(2H)-benzothiazolyl)-, dimethyl ester is C12H11NO5S.
What is the molecular weight of Propanedioic acid, (2-oxo-3(2H)-benzothiazolyl)-, dimethyl ester?
The molecular weight of Propanedioic acid, (2-oxo-3(2H)-benzothiazolyl)-, dimethyl ester is 281.04 g/mol.
Where can I buy Propanedioic acid, (2-oxo-3(2H)-benzothiazolyl)-, dimethyl ester?
You can request a quote for Propanedioic acid, (2-oxo-3(2H)-benzothiazolyl)-, dimethyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Propanedioic acid, (2-oxo-3(2H)-benzothiazolyl)-, dimethyl ester?
Yes, KEHONG BIO provides custom synthesis services for Propanedioic acid, (2-oxo-3(2H)-benzothiazolyl)-, dimethyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.