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

• ChemBase ID: 229757
• Molecular Formular: C21H18FN3O3S
• Molecular Mass: 411.4493232
• Monoisotopic Mass: 411.10529067
• SMILES: C1(=C(N(CC1=O)c1ccc(cc1)F)N)c1nc(cs1)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1csc(n1)C1=C(N)N(CC1=O)c1ccc(cc1)F
• InChI: InChI=1S/C21H18FN3O3S/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: ATTVJEWOWXDEPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06660622
• PubChem SID: 164285667
• PubChem CID: 3796610

CALCULATED PROPERTIES

• Acid pKa: 5.5442758
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.79267
• LogD (pH = 7.4): 2.2747042
• Log P: 3.9404836
• Molar Refractivity: 118.4671 cm^3
• Polarizability: 42.167458 Å^3
• Polar Surface Area: 77.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%