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

• ChemBase ID: 229753
• Molecular Formular: C21H19N3O3S
• Molecular Mass: 393.45886
• Monoisotopic Mass: 393.11471248
• SMILES: C1(=C(N(CC1=O)c1ccccc1)N)c1nc(cs1)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1csc(n1)C1=C(N)N(CC1=O)c1ccccc1
• InChI: InChI=1S/C21H19N3O3S/c1-26-17-9-8-13(10-18(17)27-2)15-12-28-21(23-15)19-16(25)11-24(20(19)22)14-6-4-3-5-7-14/h3-10,12H,11,22H2,1-2H3
• InChIKey: HVCJUKRPCLYIRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06660620
• PubChem SID: 164285663
• PubChem CID: 4868333

CALCULATED PROPERTIES

• Acid pKa: 5.5087185
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.6175952
• LogD (pH = 7.4): 2.0880237
• Log P: 3.7756653
• Molar Refractivity: 118.2507 cm^3
• Polarizability: 42.493866 Å^3
• Polar Surface Area: 77.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%