2-(4-oxo-2-sulfanyl-4,5-dihydro-1,3-thiazol-5-yl)-N-[4-(propan-2-yl)phenyl]acetamide

• ChemBase ID: 36594
• Molecular Formular: C14H16N2O2S2
• Molecular Mass: 308.41904
• Monoisotopic Mass: 308.06531976
• SMILES: N1=C(SC(C1=O)CC(=O)Nc1ccc(cc1)C(C)C)S
• Canonical SMILES: CC(c1ccc(cc1)NC(=O)CC1SC(=NC1=O)S)C
• InChI: InChI=1S/C14H16N2O2S2/c1-8(2)9-3-5-10(6-4-9)15-12(17)7-11-13(18)16-14(19)20-11/h3-6,8,11H,7H2,1-2H3,(H,15,17)(H,16,18,19)
• InChIKey: UNLUZIJYIRFDAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-oxo-2-sulfanyl-4,5-dihydro-1,3-thiazol-5-yl)-N-[4-(propan-2-yl)phenyl]acetamide
• IUPAC Traditional name: N-(4-isopropylphenyl)-2-(4-oxo-2-sulfanyl-5H-1,3-thiazol-5-yl)acetamide
• Synonyms: N-(4-Isopropylphenyl)-2-(2-mercapto-4-oxo-4,5-dihydro-1,3-thiazol-5-yl)acetamide

Database IDs

• MDL Number: MFCD12027869
• PubChem SID: 160999901
• PubChem CID: 25220277

CALCULATED PROPERTIES

• Acid pKa: 5.9904118
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0978396
• LogD (pH = 7.4): 2.236296
• Log P: 3.2095144
• Molar Refractivity: 84.9857 cm^3
• Polarizability: 32.43968 Å^3
• Polar Surface Area: 58.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false