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

• ChemBase ID: 224957
• Molecular Formular: C21H24N2O5S
• Molecular Mass: 416.49066
• Monoisotopic Mass: 416.14059288
• SMILES: c12c(c(c(c(c1OC)C/C=C(/CCC(=O)Nc1nccs1)\C)OC)C)COC2=O
• Canonical SMILES: COc1c(C/C=C(/CCC(=O)Nc2nccs2)\C)c(OC)c2c(c1C)COC2=O
• InChI: InChI=1S/C21H24N2O5S/c1-12(6-8-16(24)23-21-22-9-10-29-21)5-7-14-18(26-3)13(2)15-11-28-20(25)17(15)19(14)27-4/h5,9-10H,6-8,11H2,1-4H3,(H,22,23,24)/b12-5+
• InChIKey: BVVUMHBHDQTXJS-LFYBBSHMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280867
• PubChem CID: 52905510

CALCULATED PROPERTIES

• Acid pKa: 10.779329
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.800833
• LogD (pH = 7.4): 3.800664
• Log P: 3.800836
• Molar Refractivity: 112.6747 cm^3
• Polarizability: 42.10138 Å^3
• Polar Surface Area: 86.75 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds