5-amino-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1-phenyl-2,3-dihydro-1H-pyrrol-3-one

• ChemBase ID: 229772
• Molecular Formular: C19H14FN3OS
• Molecular Mass: 351.3973632
• Monoisotopic Mass: 351.0841613
• SMILES: C1(=C(N(CC1=O)c1ccccc1)N)c1nc(cs1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1csc(n1)C1=C(N)N(CC1=O)c1ccccc1
• InChI: InChI=1S/C19H14FN3OS/c20-13-8-6-12(7-9-13)15-11-25-19(22-15)17-16(24)10-23(18(17)21)14-4-2-1-3-5-14/h1-9,11H,10,21H2
• InChIKey: ZRKBAPCGDISJGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1-phenyl-2,3-dihydro-1H-pyrrol-3-one
• IUPAC Traditional name: 5-amino-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1-phenyl-2H-pyrrol-3-one
• Synonyms: 5-Amino-4-[4-(4-fluoro-phenyl)-thiazol-2-yl]-1-phenyl-1,2-dihydro-pyrrol-3-one

Database IDs

• MDL Number: MFCD06660628
• PubChem SID: 164285682
• PubChem CID: 4868334

CALCULATED PROPERTIES

• Acid pKa: 5.508118
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.074928
• LogD (pH = 7.4): 2.5451956
• Log P: 4.233167
• Molar Refractivity: 105.5407 cm^3
• Polarizability: 37.107944 Å^3
• Polar Surface Area: 59.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%