4-(2-Thioxobenzothiazolin-3-ylmethylamino)benzoic acid
TL;DR: 4-(2-Thioxobenzothiazolin-3-ylmethylamino)benzoic acid (CAS 40173-75-9) is a chemical compound with molecular formula C15H12N2O2S2 and molecular weight 316.03 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-[(2-sulfanylidene-1,3-benzothiazol-3-yl)methylamino]benzoic acid
Also Known As: benzoic acid, 4-[[(2-thioxo-3(2h)-benzothiazolyl)methyl]amino]-, 4-[(2-sulfanylidene-1,3-benzothiazol-3-yl)methylamino]benzoic acid, Benzoic acid,4-[[(2-thioxo-3(2H)-benzothiazolyl)methyl]amino]-, 4-(2-THIOXOBENZOTHIAZOLIN-3-YLMETHYLAMINO)BENZOIC ACID, 4-[(2-thioxo-benzothiazol-3-ylmethyl)-amino]-benzoic acid
| Molecular Formula | C15H12N2O2S2 |
|---|---|
| Molecular Weight | 316.03 g/mol |
| LogP | 3.8 |
| Topological Polar Surface Area | 110.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 4 |
| Exact Mass | 316.03403 |
| Heavy Atoms | 21 |
| Complexity | 410.0 |
Chemical Identifiers
| CAS Number | 40173-75-9 |
|---|---|
| SMILES | C1=CC=C2C(=C1)N(C(=S)S2)CNC3=CC=C(C=C3)C(=O)O |
| InChIKey | DKDLNTQSYSQOAY-UHFFFAOYSA-N |
Product Overview
4-(2-Thioxobenzothiazolin-3-ylmethylamino)benzoic acid (CAS 40173-75-9), with molecular formula C15H12N2O2S2 and molecular weight 316.03 g/mol. IUPAC: 4-[(2-sulfanylidene-1,3-benzothiazol-3-yl)methylamino]benzoic acid.
Chemical Property Profile of 4-(2-Thioxobenzothiazolin-3-ylmethylamino)benzoic acid
Property Insights of 4-(2-Thioxobenzothiazolin-3-ylmethylamino)benzoic acid
The XLogP value of 3.8 indicates that 4-(2-Thioxobenzothiazolin-3-ylmethylamino)benzoic acid is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 110.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 4-(2-Thioxobenzothiazolin-3-ylmethylamino)benzoic acid. Following Lipinski's Rule of Five, 4-(2-Thioxobenzothiazolin-3-ylmethylamino)benzoic acid has 2 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 4-(2-Thioxobenzothiazolin-3-ylmethylamino)benzoic acid?
The CAS number of 4-(2-Thioxobenzothiazolin-3-ylmethylamino)benzoic acid is 40173-75-9.
What is the molecular formula of 4-(2-Thioxobenzothiazolin-3-ylmethylamino)benzoic acid?
The molecular formula of 4-(2-Thioxobenzothiazolin-3-ylmethylamino)benzoic acid is C15H12N2O2S2.
What is the molecular weight of 4-(2-Thioxobenzothiazolin-3-ylmethylamino)benzoic acid?
The molecular weight of 4-(2-Thioxobenzothiazolin-3-ylmethylamino)benzoic acid is 316.03 g/mol.
Where can I buy 4-(2-Thioxobenzothiazolin-3-ylmethylamino)benzoic acid?
You can request a quote for 4-(2-Thioxobenzothiazolin-3-ylmethylamino)benzoic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-(2-Thioxobenzothiazolin-3-ylmethylamino)benzoic acid?
Yes, KEHONG BIO provides custom synthesis services for 4-(2-Thioxobenzothiazolin-3-ylmethylamino)benzoic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.