N-(4-acetylphenyl)-2-(4-oxo-2-sulfanyl-4,5-dihydro-1,3-thiazol-5-yl)acetamide

• ChemBase ID: 36596
• Molecular Formular: C13H12N2O3S2
• Molecular Mass: 308.37598
• Monoisotopic Mass: 308.02893425
• SMILES: N1=C(SC(C1=O)CC(=O)Nc1ccc(C(=O)C)cc1)S
• Canonical SMILES: O=C(Nc1ccc(cc1)C(=O)C)CC1SC(=NC1=O)S
• InChI: InChI=1S/C13H12N2O3S2/c1-7(16)8-2-4-9(5-3-8)14-11(17)6-10-12(18)15-13(19)20-10/h2-5,10H,6H2,1H3,(H,14,17)(H,15,18,19)
• InChIKey: SMWMMVATODBEQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-acetylphenyl)-2-(4-oxo-2-sulfanyl-4,5-dihydro-1,3-thiazol-5-yl)acetamide
• IUPAC Traditional name: N-(4-acetylphenyl)-2-(4-oxo-2-sulfanyl-5H-1,3-thiazol-5-yl)acetamide
• Synonyms: N-(4-Acetylphenyl)-2-(2-mercapto-4-oxo-4,5-dihydro-1,3-thiazol-5-yl)acetamide

Database IDs

• MDL Number: MFCD12027871
• PubChem SID: 160999903
• PubChem CID: 25220279

CALCULATED PROPERTIES

• Acid pKa: 5.892932
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3870437
• LogD (pH = 7.4): 0.52046597
• Log P: 1.5221527
• Molar Refractivity: 81.1977 cm^3
• Polarizability: 30.761312 Å^3
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false