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

• ChemBase ID: 36636
• Molecular Formular: C12H9F3N2O3S2
• Molecular Mass: 350.3366696
• Monoisotopic Mass: 350.00066882
• SMILES: N1=C(SC(C1=O)CC(=O)Nc1c(OC(F)(F)F)cccc1)S
• Canonical SMILES: O=C(Nc1ccccc1OC(F)(F)F)CC1SC(=NC1=O)S
• InChI: InChI=1S/C12H9F3N2O3S2/c13-12(14,15)20-7-4-2-1-3-6(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: FPFSURLFSRBTGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12027912
• PubChem SID: 160999943
• PubChem CID: 25220320

CALCULATED PROPERTIES

• Acid pKa: 5.837661
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.2455158
• LogD (pH = 7.4): 2.3796184
• Log P: 3.3956168
• Molar Refractivity: 73.8652 cm^3
• Polarizability: 29.023891 Å^3
• Polar Surface Area: 67.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false