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

• ChemBase ID: 229754
• Molecular Formular: C19H13Cl2N3OS
• Molecular Mass: 402.29702
• Monoisotopic Mass: 401.01563841
• SMILES: C1(=C(N(CC1=O)c1ccc(cc1)Cl)N)c1nc(cs1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1csc(n1)C1=C(N)N(CC1=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C19H13Cl2N3OS/c20-12-3-1-11(2-4-12)15-10-26-19(23-15)17-16(25)9-24(18(17)22)14-7-5-13(21)6-8-14/h1-8,10H,9,22H2
• InChIKey: DLGGJVFWDFYTMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02701536
• PubChem SID: 164285664
• PubChem CID: 2313891

CALCULATED PROPERTIES

• Acid pKa: 5.547493
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.1848693
• LogD (pH = 7.4): 3.6668458
• Log P: 5.332249
• Molar Refractivity: 114.9339 cm^3
• Polarizability: 41.1847 Å^3
• Polar Surface Area: 59.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95%