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

• ChemBase ID: 224606
• Molecular Formular: C25H26N2O6S
• Molecular Mass: 482.54874
• Monoisotopic Mass: 482.15115756
• SMILES: c12c(c(c(c(c1O)C/C=C(/CCC(=O)Nc1nc3c(s1)cc(cc3)OC)\C)OC)C)COC2=O
• Canonical SMILES: COc1c(C/C=C(/CCC(=O)Nc2nc3c(s2)cc(cc3)OC)\C)c(O)c2c(c1C)COC2=O
• InChI: InChI=1S/C25H26N2O6S/c1-13(5-8-16-22(29)21-17(12-33-24(21)30)14(2)23(16)32-4)6-10-20(28)27-25-26-18-9-7-15(31-3)11-19(18)34-25/h5,7,9,11,29H,6,8,10,12H2,1-4H3,(H,26,27,28)/b13-5+
• InChIKey: DIKBDLIEIVOAOB-WLRTZDKTSA-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)-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-methylhex-4-enamide
• IUPAC Traditional name: (4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-methylhex-4-enamide

Database IDs

• PubChem SID: 164280516
• PubChem CID: 52905130

CALCULATED PROPERTIES

• Acid pKa: 9.715359
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 5.6286774
• LogD (pH = 7.4): 5.6266327
• Log P: 5.628704
• Molar Refractivity: 130.5179 cm^3
• Polarizability: 50.18159 Å^3
• Polar Surface Area: 106.98 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds