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

• ChemBase ID: 36609
• Molecular Formular: C11H9FN2O2S2
• Molecular Mass: 284.3297632
• Monoisotopic Mass: 284.00894776
• SMILES: N1=C(SC(C1=O)CC(=O)Nc1ccc(F)cc1)S
• Canonical SMILES: O=C(Nc1ccc(cc1)F)CC1SC(=NC1=O)S
• InChI: InChI=1S/C11H9FN2O2S2/c12-6-1-3-7(4-2-6)13-9(15)5-8-10(16)14-11(17)18-8/h1-4,8H,5H2,(H,13,15)(H,14,16,17)
• InChIKey: FDMZCQFDWGUOMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12027884
• PubChem SID: 160999916
• PubChem CID: 25220292

CALCULATED PROPERTIES

• Acid pKa: 5.8656006
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9648442
• LogD (pH = 7.4): 1.0983101
• Log P: 2.107207
• Molar Refractivity: 71.0113 cm^3
• Polarizability: 26.738426 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