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

• ChemBase ID: 229752
• Molecular Formular: C19H14ClN3OS
• Molecular Mass: 367.85196
• Monoisotopic Mass: 367.05461076
• SMILES: C1(=C(N(CC1=O)c1ccccc1)N)c1nc(cs1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1csc(n1)C1=C(N)N(CC1=O)c1ccccc1
• InChI: InChI=1S/C19H14ClN3OS/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: TXGMNGHYYZMUIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02701302
• PubChem SID: 164285662
• PubChem CID: 2312985

CALCULATED PROPERTIES

• Acid pKa: 5.5090127
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.5372496
• LogD (pH = 7.4): 3.0077689
• Log P: 4.6952333
• Molar Refractivity: 110.1291 cm^3
• Polarizability: 39.321877 Å^3
• Polar Surface Area: 59.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%