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

• ChemBase ID: 36635
• Molecular Formular: C12H9F3N2O3S2
• Molecular Mass: 350.3366696
• Monoisotopic Mass: 350.00066882
• SMILES: N1=C(SC(C1=O)CC(=O)Nc1ccc(OC(F)(F)F)cc1)S
• Canonical SMILES: O=C(Nc1ccc(cc1)OC(F)(F)F)CC1SC(=NC1=O)S
• InChI: InChI=1S/C12H9F3N2O3S2/c13-12(14,15)20-7-3-1-6(2-4-7)16-9(18)5-8-10(19)17-11(21)22-8/h1-4,8H,5H2,(H,16,18)(H,17,19,21)
• InChIKey: MLHXYLFZRHRCDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12027911
• PubChem SID: 160999942
• PubChem CID: 25220319

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.2604454
• LogD (pH = 7.4): 2.393884
• Log P: 3.3956168
• Molar Refractivity: 73.8652 cm^3
• Polarizability: 29.022062 Å^3
• Polar Surface Area: 67.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 5.892691

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false