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

• ChemBase ID: 36590
• Molecular Formular: C12H12N2O2S2
• Molecular Mass: 280.36588
• Monoisotopic Mass: 280.03401963
• SMILES: N1=C(SC(C1=O)CC(=O)Nc1ccc(cc1)C)S
• Canonical SMILES: O=C(Nc1ccc(cc1)C)CC1SC(=NC1=O)S
• InChI: InChI=1S/C12H12N2O2S2/c1-7-2-4-8(5-3-7)13-10(15)6-9-11(16)14-12(17)18-9/h2-5,9H,6H2,1H3,(H,13,15)(H,14,16,17)
• InChIKey: BEFIQDPCFLYTRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12027865
• PubChem SID: 160999897
• PubChem CID: 25220273

CALCULATED PROPERTIES

• Acid pKa: 5.9974713
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.367807
• LogD (pH = 7.4): 1.50693
• Log P: 2.4779265
• Molar Refractivity: 75.8361 cm^3
• Polarizability: 28.766546 Å^3
• Polar Surface Area: 58.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false