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

• ChemBase ID: 36640
• Molecular Formular: C13H12N2O5S2
• Molecular Mass: 340.37478
• Monoisotopic Mass: 340.01876349
• SMILES: N1=C(SC(C1=O)CC(=O)Nc1c(cc(C(=O)O)cc1)OC)S
• Canonical SMILES: COc1cc(ccc1NC(=O)CC1SC(=NC1=O)S)C(=O)O
• InChI: InChI=1S/C13H12N2O5S2/c1-20-8-4-6(12(18)19)2-3-7(8)14-10(16)5-9-11(17)15-13(21)22-9/h2-4,9H,5H2,1H3,(H,14,16)(H,18,19)(H,15,17,21)
• InChIKey: UCQJIFLVZZFRDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-4-[2-(4-oxo-2-sulfanyl-4,5-dihydro-1,3-thiazol-5-yl)acetamido]benzoic acid
• IUPAC Traditional name: 3-methoxy-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}-3-methoxybenzoic acid

Database IDs

• MDL Number: MFCD12027916
• PubChem SID: 160999947
• PubChem CID: 25220324

CALCULATED PROPERTIES

• Acid pKa: 3.9425611
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.24007794
• LogD (pH = 7.4): -2.6984234
• Log P: 1.4644167
• Molar Refractivity: 84.5143 cm^3
• Polarizability: 31.96931 Å^3
• Polar Surface Area: 105.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false