2-(4-oxo-2-sulfanyl-4,5-dihydro-1,3-thiazol-5-yl)-N-(2,3,5,6-tetrafluorophenyl)acetamide

• ChemBase ID: 36626
• Molecular Formular: C11H6F4N2O2S2
• Molecular Mass: 338.3011528
• Monoisotopic Mass: 337.98068232
• SMILES: N1=C(SC(C1=O)CC(=O)Nc1c(c(cc(c1F)F)F)F)S
• Canonical SMILES: O=C(Nc1c(F)c(F)cc(c1F)F)CC1SC(=NC1=O)S
• InChI: InChI=1S/C11H6F4N2O2S2/c12-3-1-4(13)8(15)9(7(3)14)16-6(18)2-5-10(19)17-11(20)21-5/h1,5H,2H2,(H,16,18)(H,17,19,20)
• InChIKey: WCQUGVJHMGCSEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-oxo-2-sulfanyl-4,5-dihydro-1,3-thiazol-5-yl)-N-(2,3,5,6-tetrafluorophenyl)acetamide
• IUPAC Traditional name: 2-(4-oxo-2-sulfanyl-5H-1,3-thiazol-5-yl)-N-(2,3,5,6-tetrafluorophenyl)acetamide
• Synonyms: 2-(2-Mercapto-4-oxo-4,5-dihydro-1,3-thiazol-5-yl)-N-(2,3,5,6-tetrafluorophenyl)acetamide

Database IDs

• MDL Number: MFCD12027901
• PubChem SID: 160999933
• PubChem CID: 25220309

CALCULATED PROPERTIES

• Acid pKa: 5.2413645
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1392496
• LogD (pH = 7.4): 1.4275687
• Log P: 2.535313
• Molar Refractivity: 71.6605 cm^3
• Polarizability: 26.228209 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