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

• ChemBase ID: 229774
• Molecular Formular: C19H13ClFN3OS
• Molecular Mass: 385.8424232
• Monoisotopic Mass: 385.04518895
• SMILES: C1(=C(N(CC1=O)c1ccc(cc1)Cl)N)c1nc(cs1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1csc(n1)C1=C(N)N(CC1=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C19H13ClFN3OS/c20-12-3-7-14(8-4-12)24-9-16(25)17(18(24)22)19-23-15(10-26-19)11-1-5-13(21)6-2-11/h1-8,10H,9,22H2
• InChIKey: WKRTWCLWHFKFHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06660630
• PubChem SID: 164285684
• PubChem CID: 3517368

CALCULATED PROPERTIES

• Acid pKa: 5.546545
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.7226076
• LogD (pH = 7.4): 3.2042615
• Log P: 4.870249
• Molar Refractivity: 110.3455 cm^3
• Polarizability: 38.9811 Å^3
• Polar Surface Area: 59.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%