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

• ChemBase ID: 229758
• Molecular Formular: C21H18ClN3O3S
• Molecular Mass: 427.90392
• Monoisotopic Mass: 427.07574013
• SMILES: C1(=C(N(CC1=O)c1ccc(cc1)Cl)N)c1nc(cs1)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1csc(n1)C1=C(N)N(CC1=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C21H18ClN3O3S/c1-27-17-8-3-12(9-18(17)28-2)15-11-29-21(24-15)19-16(26)10-25(20(19)23)14-6-4-13(22)5-7-14/h3-9,11H,10,23H2,1-2H3
• InChIKey: ZRQHGSPOHHUEBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06660623
• PubChem SID: 164285668
• PubChem CID: 5100612

CALCULATED PROPERTIES

• Acid pKa: 5.547188
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.265232
• LogD (pH = 7.4): 2.7470984
• Log P: 4.4126987
• Molar Refractivity: 123.0555 cm^3
• Polarizability: 44.357998 Å^3
• Polar Surface Area: 77.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%