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

• ChemBase ID: 36621
• Molecular Formular: C12H10N2O4S2
• Molecular Mass: 310.3488
• Monoisotopic Mass: 310.00819881
• SMILES: N1=C(SC(C1=O)CC(=O)Nc1cc(C(=O)O)ccc1)S
• Canonical SMILES: O=C(CC1SC(=NC1=O)S)Nc1cccc(c1)C(=O)O
• InChI: InChI=1S/C12H10N2O4S2/c15-9(5-8-10(16)14-12(19)20-8)13-7-3-1-2-6(4-7)11(17)18/h1-4,8H,5H2,(H,13,15)(H,17,18)(H,14,16,19)
• InChIKey: YKEADSALOCFDCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12027896
• PubChem SID: 160999928
• PubChem CID: 25220304

CALCULATED PROPERTIES

• Acid pKa: 3.9145265
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.08342276
• LogD (pH = 7.4): -2.526523
• Log P: 1.6220881
• Molar Refractivity: 78.0511 cm^3
• Polarizability: 29.415031 Å^3
• Polar Surface Area: 95.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false