3-(1-benzofuran-2-yl)-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)prop-2-en-1-one

• ChemBase ID: 86121
• Molecular Formular: C21H15NO2S
• Molecular Mass: 345.4143
• Monoisotopic Mass: 345.08234973
• SMILES: s1c(c(nc1c1ccccc1)C)C(=O)/C=C/c1cc2c(cccc2)o1
• Canonical SMILES: O=C(c1sc(nc1C)c1ccccc1)/C=C/c1cc2c(o1)cccc2
• InChI: InChI=1S/C21H15NO2S/c1-14-20(25-21(22-14)15-7-3-2-4-8-15)18(23)12-11-17-13-16-9-5-6-10-19(16)24-17/h2-13H,1H3
• InChIKey: LQMAQAPIUFUJIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-benzofuran-2-yl)-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)prop-2-en-1-one
• IUPAC Traditional name: 3-(1-benzofuran-2-yl)-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)prop-2-en-1-one
• Synonyms: 3-benzo[b]furan-2-yl-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)prop-2-en-1-one

Database IDs

• MDL Number: MFCD00126668
• PubChem SID: 162073237
• PubChem CID: 6159606

CALCULATED PROPERTIES

• Acid pKa: 13.561355
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.916808
• LogD (pH = 7.4): 4.916822
• Log P: 4.9168224
• Molar Refractivity: 110.2812 cm^3
• Polarizability: 39.569027 Å^3
• Polar Surface Area: 43.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true