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

• ChemBase ID: 224850
• Molecular Formular: C24H28N2O5S
• Molecular Mass: 456.55452
• Monoisotopic Mass: 456.17189301
• SMILES: c12c(c(c(c(c1O)C/C=C(/CCC(=O)Nc1nc3c(s1)CCCC3)\C)OC)C)COC2=O
• Canonical SMILES: COc1c(C/C=C(/CCC(=O)Nc2nc3c(s2)CCCC3)\C)c(O)c2c(c1C)COC2=O
• InChI: InChI=1S/C24H28N2O5S/c1-13(9-11-19(27)26-24-25-17-6-4-5-7-18(17)32-24)8-10-15-21(28)20-16(12-31-23(20)29)14(2)22(15)30-3/h8,28H,4-7,9-12H2,1-3H3,(H,25,26,27)/b13-8+
• InChIKey: ZCODZVHFJMAETO-MDWZMJQESA-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-(4,5,6,7-tetrahydro-1,3-benzothiazol-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-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)hex-4-enamide

Database IDs

• PubChem SID: 164280760
• PubChem CID: 52905375

CALCULATED PROPERTIES

• Acid pKa: 9.725958
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 5.763524
• LogD (pH = 7.4): 5.7615285
• Log P: 5.7635517
• Molar Refractivity: 125.1889 cm^3
• Polarizability: 46.654774 Å^3
• Polar Surface Area: 97.75 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds