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

• ChemBase ID: 225766
• Molecular Formular: C25H25N3O5S
• Molecular Mass: 479.5481
• Monoisotopic Mass: 479.15149192
• SMILES: c12c(c(c(c(c1O)C/C=C(/CCC(=O)Nc1nc(cs1)c1cnccc1)\C)OC)C)COC2=O
• Canonical SMILES: COc1c(C/C=C(/CCC(=O)Nc2scc(n2)c2cccnc2)\C)c(O)c2c(c1C)COC2=O
• InChI: InChI=1S/C25H25N3O5S/c1-14(6-8-17-22(30)21-18(12-33-24(21)31)15(2)23(17)32-3)7-9-20(29)28-25-27-19(13-34-25)16-5-4-10-26-11-16/h4-6,10-11,13,30H,7-9,12H2,1-3H3,(H,27,28,29)/b14-6+
• InChIKey: DZFPLJMULWNGBK-MKMNVTDBSA-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-(pyridin-3-yl)-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-(pyridin-3-yl)-1,3-thiazol-2-yl]hex-4-enamide

Database IDs

• PubChem SID: 164281676
• PubChem CID: 71753539

CALCULATED PROPERTIES

• Acid pKa: 9.717269
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 5.100586
• LogD (pH = 7.4): 5.118027
• Log P: 5.1203456
• Molar Refractivity: 130.7997 cm^3
• Polarizability: 50.196037 Å^3
• Polar Surface Area: 110.64 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds