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

• ChemBase ID: 36620
• Molecular Formular: C12H10N2O4S2
• Molecular Mass: 310.3488
• Monoisotopic Mass: 310.00819881
• SMILES: N1=C(SC(C1=O)CC(=O)Nc1ccc(C(=O)O)cc1)S
• Canonical SMILES: O=C(Nc1ccc(cc1)C(=O)O)CC1SC(=NC1=O)S
• InChI: InChI=1S/C12H10N2O4S2/c15-9(5-8-10(16)14-12(19)20-8)13-7-3-1-6(2-4-7)11(17)18/h1-4,8H,5H2,(H,13,15)(H,17,18)(H,14,16,19)
• InChIKey: PAINESAMTLHMJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12027895
• PubChem SID: 160999927
• PubChem CID: 25220303

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.15117452
• LogD (pH = 7.4): -2.3662314
• Log P: 1.6220881
• Molar Refractivity: 78.0511 cm^3
• Polarizability: 29.41491 Å^3
• Polar Surface Area: 95.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 4.1517854

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false