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

• ChemBase ID: 36639
• Molecular Formular: C11H8F2N2O2S2
• Molecular Mass: 302.3202264
• Monoisotopic Mass: 301.99952595
• SMILES: N1=C(SC(C1=O)CC(=O)Nc1cc(c(cc1)F)F)S
• Canonical SMILES: O=C(CC1SC(=NC1=O)S)Nc1ccc(c(c1)F)F
• InChI: InChI=1S/C11H8F2N2O2S2/c12-6-2-1-5(3-7(6)13)14-9(16)4-8-10(17)15-11(18)19-8/h1-3,8H,4H2,(H,14,16)(H,15,17,18)
• InChIKey: NZPNKTAHBAUMCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-difluorophenyl)-2-(4-oxo-2-sulfanyl-4,5-dihydro-1,3-thiazol-5-yl)acetamide
• IUPAC Traditional name: N-(3,4-difluorophenyl)-2-(4-oxo-2-sulfanyl-5H-1,3-thiazol-5-yl)acetamide
• Synonyms: N-(3,4-Difluorophenyl)-2-(2-mercapto-4-oxo-4,5-dihydro-1,3-thiazol-5-yl)acetamide

Database IDs

• MDL Number: MFCD12027915
• PubChem SID: 160999946
• PubChem CID: 25220323

CALCULATED PROPERTIES

• Acid pKa: 5.6411047
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0357287
• LogD (pH = 7.4): 1.192303
• Log P: 2.249909
• Molar Refractivity: 71.2277 cm^3
• Polarizability: 26.522974 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