(4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methyl-N-(4-methyl-1,3-thiazol-2-yl)hex-4-enamide

• ChemBase ID: 224754
• Molecular Formular: C21H24N2O5S
• Molecular Mass: 416.49066
• Monoisotopic Mass: 416.14059288
• SMILES: c12c(c(c(c(c1O)C/C=C(/CCC(=O)Nc1nc(cs1)C)\C)OC)C)COC2=O
• Canonical SMILES: COc1c(C/C=C(/CCC(=O)Nc2scc(n2)C)\C)c(O)c2c(c1C)COC2=O
• InChI: InChI=1S/C21H24N2O5S/c1-11(6-8-16(24)23-21-22-12(2)10-29-21)5-7-14-18(25)17-15(9-28-20(17)26)13(3)19(14)27-4/h5,10,25H,6-9H2,1-4H3,(H,22,23,24)/b11-5+
• InChIKey: QUAWWJWRZDBXIL-VZUCSPMQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methyl-N-(4-methyl-1,3-thiazol-2-yl)hex-4-enamide
• IUPAC Traditional name: (4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-N-(4-methyl-1,3-thiazol-2-yl)hex-4-enamide

Database IDs

• PubChem SID: 164280664
• PubChem CID: 52905283

CALCULATED PROPERTIES

• Acid pKa: 9.719327
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.4362855
• LogD (pH = 7.4): 4.434259
• Log P: 4.436312
• Molar Refractivity: 112.7839 cm^3
• Polarizability: 41.951115 Å^3
• Polar Surface Area: 97.75 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds