(2-thioxo-1,3-benzothiazol-3(2H)-yl)acetic acid
TL;DR: (2-thioxo-1,3-benzothiazol-3(2H)-yl)acetic acid (CAS 59794-34-2) is a chemical compound with molecular formula C9H7NO2S2 and molecular weight 224.99 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-(2-sulfanylidene-1,3-benzothiazol-3-yl)acetic acid
Also Known As: (2-thioxo-1,3-benzothiazol-3(2H)-yl)acetic acid, IFLab1_001912, 2-(2-thioxobenzo[d]thiazol-3(2H)-yl)acetic acid, 2-(2-sulfanylidene-1,3-benzothiazol-3-yl)acetic acid, 3(2H)-Benzothiazoleaceticacid, 2-thioxo-
| Molecular Formula | C9H7NO2S2 |
|---|---|
| Molecular Weight | 224.99 g/mol |
| LogP | 2.1 |
| Topological Polar Surface Area | 97.9 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 2 |
| Exact Mass | 224.99182 |
| Heavy Atoms | 14 |
| Complexity | 270.0 |
Chemical Identifiers
| CAS Number | 59794-34-2 |
|---|---|
| SMILES | C1=CC=C2C(=C1)N(C(=S)S2)CC(=O)O |
| InChIKey | GFQJZSIWWOBJKT-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
(2-thioxo-1,3-benzothiazol-3(2H)-yl)acetic acid (CAS 59794-34-2), with molecular formula C9H7NO2S2 and molecular weight 224.99 g/mol. IUPAC: 2-(2-sulfanylidene-1,3-benzothiazol-3-yl)acetic acid.
Chemical Property Profile of (2-thioxo-1,3-benzothiazol-3(2H)-yl)acetic acid
Property Insights of (2-thioxo-1,3-benzothiazol-3(2H)-yl)acetic acid
The XLogP value of 2.1 suggests moderate lipophilicity, balancing water solubility and membrane permeability for (2-thioxo-1,3-benzothiazol-3(2H)-yl)acetic acid. The TPSA of 97.9 Ų falls within the moderate polarity range, balancing permeability and solubility for (2-thioxo-1,3-benzothiazol-3(2H)-yl)acetic acid. Following Lipinski's Rule of Five, (2-thioxo-1,3-benzothiazol-3(2H)-yl)acetic acid has 1 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 (2-thioxo-1,3-benzothiazol-3(2H)-yl)acetic acid?
The CAS number of (2-thioxo-1,3-benzothiazol-3(2H)-yl)acetic acid is 59794-34-2.
What is the molecular formula of (2-thioxo-1,3-benzothiazol-3(2H)-yl)acetic acid?
The molecular formula of (2-thioxo-1,3-benzothiazol-3(2H)-yl)acetic acid is C9H7NO2S2.
What is the molecular weight of (2-thioxo-1,3-benzothiazol-3(2H)-yl)acetic acid?
The molecular weight of (2-thioxo-1,3-benzothiazol-3(2H)-yl)acetic acid is 224.99 g/mol.
Where can I buy (2-thioxo-1,3-benzothiazol-3(2H)-yl)acetic acid?
You can request a quote for (2-thioxo-1,3-benzothiazol-3(2H)-yl)acetic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for (2-thioxo-1,3-benzothiazol-3(2H)-yl)acetic acid?
Yes, KEHONG BIO provides custom synthesis services for (2-thioxo-1,3-benzothiazol-3(2H)-yl)acetic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.