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

• ChemBase ID: 224602
• Molecular Formular: C23H27N3O6S
• Molecular Mass: 473.54198
• Monoisotopic Mass: 473.1620566
• SMILES: c12c(c(c(c(c1O)C/C=C(/CCC(=O)Nc1sc(nn1)C1OCCC1)\C)OC)C)COC2=O
• Canonical SMILES: COc1c(C/C=C(/CCC(=O)Nc2nnc(s2)C2CCCO2)\C)c(O)c2c(c1C)COC2=O
• InChI: InChI=1S/C23H27N3O6S/c1-12(7-9-17(27)24-23-26-25-21(33-23)16-5-4-10-31-16)6-8-14-19(28)18-15(11-32-22(18)29)13(2)20(14)30-3/h6,16,28H,4-5,7-11H2,1-3H3,(H,24,26,27)/b12-6+
• InChIKey: GJNDCLPWYUNCOK-WUXMJOGZSA-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-[5-(oxolan-2-yl)-1,3,4-thiadiazol-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-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]hex-4-enamide

Database IDs

• PubChem SID: 164280512
• PubChem CID: 52994328

CALCULATED PROPERTIES

• Acid pKa: 9.654421
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 3.9878623
• LogD (pH = 7.4): 3.9855204
• Log P: 3.9878924
• Molar Refractivity: 126.4956 cm^3
• Polarizability: 46.719193 Å^3
• Polar Surface Area: 119.87 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds