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

• ChemBase ID: 36569
• Molecular Formular: C11H8BrFN2O2S2
• Molecular Mass: 363.2258232
• Monoisotopic Mass: 361.91945973
• SMILES: N1=C(SC(C1=O)CC(=O)Nc1c(cc(cc1)Br)F)S
• Canonical SMILES: O=C(Nc1ccc(cc1F)Br)CC1SC(=NC1=O)S
• InChI: InChI=1S/C11H8BrFN2O2S2/c12-5-1-2-7(6(13)3-5)14-9(16)4-8-10(17)15-11(18)19-8/h1-3,8H,4H2,(H,14,16)(H,15,17,18)
• InChIKey: LEDYOUSECDTFEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12027844
• PubChem SID: 160999876
• PubChem CID: 25220252

CALCULATED PROPERTIES

• Acid pKa: 5.6927986
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6803045
• LogD (pH = 7.4): 1.8279102
• Log P: 2.8759596
• Molar Refractivity: 78.6341 cm^3
• Polarizability: 29.70235 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