2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide

• ChemBase ID: 96361
• Molecular Formular: C11H9FN2OS
• Molecular Mass: 236.2653632
• Monoisotopic Mass: 236.04196214
• SMILES: n1c(scc1c1ccc(cc1)F)CC(=O)N
• Canonical SMILES: NC(=O)Cc1scc(n1)c1ccc(cc1)F
• InChI: InChI=1S/C11H9FN2OS/c12-8-3-1-7(2-4-8)9-6-16-11(14-9)5-10(13)15/h1-4,6H,5H2,(H2,13,15)
• InChIKey: GXDBXDJTVFKURZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide
• IUPAC Traditional name: 2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide
• Synonyms: 2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide

Database IDs

• CAS Number: 342405-30-5
• MDL Number: MFCD03011716
• PubChem SID: 162083010
• PubChem CID: 737186

CALCULATED PROPERTIES

• Acid pKa: 14.897634
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0161414
• LogD (pH = 7.4): 2.0161664
• Log P: 2.0161667
• Molar Refractivity: 58.854 cm^3
• Polarizability: 23.611366 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182.3-182.4°C