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

• ChemBase ID: 36566
• Molecular Formular: C12H9F3N2O2S2
• Molecular Mass: 334.3372696
• Monoisotopic Mass: 334.0057542
• SMILES: N1=C(SC(C1=O)CC(=O)Nc1cc(C(F)(F)F)ccc1)S
• Canonical SMILES: O=C(CC1SC(=NC1=O)S)Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C12H9F3N2O2S2/c13-12(14,15)6-2-1-3-7(4-6)16-9(18)5-8-10(19)17-11(20)21-8/h1-4,8H,5H2,(H,16,18)(H,17,19,20)
• InChIKey: GKLPIYMUAQEEEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12027841
• PubChem SID: 160999873
• PubChem CID: 25220249

CALCULATED PROPERTIES

• Acid pKa: 5.874662
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7024302
• LogD (pH = 7.4): 1.835875
• Log P: 2.8423536
• Molar Refractivity: 76.7686 cm^3
• Polarizability: 28.243162 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