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

• ChemBase ID: 229759
• Molecular Formular: C22H21N3O4S
• Molecular Mass: 423.48484
• Monoisotopic Mass: 423.12527717
• SMILES: C1(=C(N(CC1=O)c1ccc(cc1)OC)N)c1nc(cs1)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1)N1CC(=O)C(=C1N)c1scc(n1)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C22H21N3O4S/c1-27-15-7-5-14(6-8-15)25-11-17(26)20(21(25)23)22-24-16(12-30-22)13-4-9-18(28-2)19(10-13)29-3/h4-10,12H,11,23H2,1-3H3
• InChIKey: KEQSGDOMRJJSFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06660624
• PubChem SID: 164285669
• PubChem CID: 3852794

CALCULATED PROPERTIES

• Acid pKa: 5.511299
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 3.4474254
• LogD (pH = 7.4): 1.9208596
• Log P: 3.604182
• Molar Refractivity: 124.7139 cm^3
• Polarizability: 45.01426 Å^3
• Polar Surface Area: 86.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%