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

• ChemBase ID: 224549
• Molecular Formular: C24H24N2O5S
• Molecular Mass: 452.52276
• Monoisotopic Mass: 452.14059288
• 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/C24H24N2O5S/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/h4-8,28H,9-12H2,1-3H3,(H,25,26,27)/b13-8+
• InChIKey: ZXOCHBIGIQANGT-MDWZMJQESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280459
• PubChem CID: 52905078

CALCULATED PROPERTIES

• Acid pKa: 9.714754
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 5.786349
• LogD (pH = 7.4): 5.784301
• Log P: 5.7863755
• Molar Refractivity: 124.0547 cm^3
• Polarizability: 47.65567 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