4-(2-Thioxobenzothiazolin-3-ylmethylamino)benzoic acid
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|4-{[(2-Sulfanylidene-1,3-benzothiazol-3(2H)-yl)methyl]amino}benzoic acid|4-{[(2-sulfanylidene-2,3-dihydro-1,3-benzothiazol-3-yl)methyl]amino}benzoic acid|654-489-6
| Molecular Formula | C15H12N2O2S2 |
|---|---|
| Molecular Weight | 316.03403 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 |
| Monoisotopic 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 316.03403 g/mol. IUPAC: 4-[(2-sulfanylidene-1,3-benzothiazol-3-yl)methylamino]benzoic acid.