Ethyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoate
TL;DR: Ethyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoate (CAS 7501-64-6) is a chemical compound with molecular formula C12H13NO5S and molecular weight 283.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoate
Also Known As: NCIOpen2_002030, NCI60_004357, ethyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoate, ethyl 2-(1,1-dioxido-3-oxobenzo[d]isothiazol-2(3H)-yl)propanoate, ethyl 2-(1,1-dioxido-3-oxo-1,2-benzothiazol-2(3h)-yl)propanoate
| Molecular Formula | C12H13NO5S |
|---|---|
| Molecular Weight | 283.05 g/mol |
| LogP | 1.3 |
| Topological Polar Surface Area | 89.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 4 |
| Exact Mass | 283.05145 |
| Heavy Atoms | 19 |
| Complexity | 481.0 |
Chemical Identifiers
| CAS Number | 7501-64-6 |
|---|---|
| SMILES | CCOC(=O)C(C)N1C(=O)C2=CC=CC=C2S1(=O)=O |
| InChIKey | TXBFNFLCFHGZDN-UHFFFAOYSA-N |
Product Overview
Ethyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoate (CAS 7501-64-6), with molecular formula C12H13NO5S and molecular weight 283.05 g/mol. IUPAC: ethyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoate.
Chemical Property Profile of Ethyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoate
Property Insights of Ethyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoate
The XLogP value of 1.3 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Ethyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoate. The TPSA of 89.1 Ų falls within the moderate polarity range, balancing permeability and solubility for Ethyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoate. Following Lipinski's Rule of Five, Ethyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoate 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 Ethyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoate?
The CAS number of Ethyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoate is 7501-64-6.
What is the molecular formula of Ethyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoate?
The molecular formula of Ethyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoate is C12H13NO5S.
What is the molecular weight of Ethyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoate?
The molecular weight of Ethyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoate is 283.05 g/mol.
Where can I buy Ethyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoate?
You can request a quote for Ethyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ethyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoate?
Yes, KEHONG BIO provides custom synthesis services for Ethyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.