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

• ChemBase ID: 229756
• Molecular Formular: C20H16ClN3O2S
• Molecular Mass: 397.87794
• Monoisotopic Mass: 397.06517545
• SMILES: C1(=C(N(CC1=O)c1ccc(cc1)OC)N)c1nc(cs1)c1ccc(cc1)Cl
• Canonical SMILES: COc1ccc(cc1)N1CC(=O)C(=C1N)c1scc(n1)c1ccc(cc1)Cl
• InChI: InChI=1S/C20H16ClN3O2S/c1-26-15-8-6-14(7-9-15)24-10-17(25)18(19(24)22)20-23-16(11-27-20)12-2-4-13(21)5-3-12/h2-9,11H,10,22H2,1H3
• InChIKey: VUMVYCISCXDYFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02701309
• PubChem SID: 164285666
• PubChem CID: 2312992

CALCULATED PROPERTIES

• Acid pKa: 5.5115833
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.3670797
• LogD (pH = 7.4): 2.8405998
• Log P: 4.523752
• Molar Refractivity: 116.5923 cm^3
• Polarizability: 41.84134 Å^3
• Polar Surface Area: 68.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%