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

• ChemBase ID: 36627
• Molecular Formular: C12H11N3O3S2
• Molecular Mass: 309.36404
• Monoisotopic Mass: 309.02418323
• SMILES: N1=C(SC(C1=O)CC(=O)Nc1ccc(C(=O)N)cc1)S
• Canonical SMILES: O=C(Nc1ccc(cc1)C(=O)N)CC1SC(=NC1=O)S
• InChI: InChI=1S/C12H11N3O3S2/c13-10(17)6-1-3-7(4-2-6)14-9(16)5-8-11(18)15-12(19)20-8/h1-4,8H,5H2,(H2,13,17)(H,14,16)(H,15,18,19)
• InChIKey: PRPBEFOTEQWZGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12027903
• PubChem SID: 160999934
• PubChem CID: 25220311

CALCULATED PROPERTIES

• Acid pKa: 5.887399
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.6785927
• LogD (pH = 7.4): -0.18803598
• Log P: 0.81514543
• Molar Refractivity: 79.8733 cm^3
• Polarizability: 29.896269 Å^3
• Polar Surface Area: 101.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false