2-hydroxy-5-[2-(4-oxo-2-sulfanyl-4,5-dihydro-1,3-thiazol-5-yl)acetamido]benzoic acid

• ChemBase ID: 36630
• Molecular Formular: C12H10N2O5S2
• Molecular Mass: 326.3482
• Monoisotopic Mass: 326.00311343
• SMILES: N1=C(SC(C1=O)CC(=O)Nc1cc(C(=O)O)c(cc1)O)S
• Canonical SMILES: O=C(CC1SC(=NC1=O)S)Nc1ccc(c(c1)C(=O)O)O
• InChI: InChI=1S/C12H10N2O5S2/c15-7-2-1-5(3-6(7)11(18)19)13-9(16)4-8-10(17)14-12(20)21-8/h1-3,8,15H,4H2,(H,13,16)(H,18,19)(H,14,17,20)
• InChIKey: CTHNOJDGYHHRNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-5-[2-(4-oxo-2-sulfanyl-4,5-dihydro-1,3-thiazol-5-yl)acetamido]benzoic acid
• IUPAC Traditional name: 2-hydroxy-5-[2-(4-oxo-2-sulfanyl-5H-1,3-thiazol-5-yl)acetamido]benzoic acid
• Synonyms: 2-Hydroxy-5-{[(2-mercapto-4-oxo-4,5-dihydro-1,3-thiazol-5-yl)acetyl]amino}benzoic acid

Database IDs

• MDL Number: MFCD12027906
• PubChem SID: 160999937
• PubChem CID: 25220314

CALCULATED PROPERTIES

• Acid pKa: 2.6149569
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -0.961155
• LogD (pH = 7.4): -2.5354912
• Log P: 1.9685227
• Molar Refractivity: 80.032 cm^3
• Polarizability: 30.08041 Å^3
• Polar Surface Area: 116.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false