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

• ChemBase ID: 224678
• Molecular Formular: C22H26N2O5S
• Molecular Mass: 430.51724
• Monoisotopic Mass: 430.15624294
• SMILES: c12c(c(c(c(c1O)C/C=C(/CCC(=O)Nc1nc(c(s1)C)C)\C)OC)C)COC2=O
• Canonical SMILES: COc1c(C/C=C(/CCC(=O)Nc2sc(c(n2)C)C)\C)c(O)c2c(c1C)COC2=O
• InChI: InChI=1S/C22H26N2O5S/c1-11(7-9-17(25)24-22-23-13(3)14(4)30-22)6-8-15-19(26)18-16(10-29-21(18)27)12(2)20(15)28-5/h6,26H,7-10H2,1-5H3,(H,23,24,25)/b11-6+
• InChIKey: QIKJHAKYBNXVJJ-IZZDOVSWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280588
• PubChem CID: 52905194

CALCULATED PROPERTIES

• Acid pKa: 9.726662
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 5.0821447
• LogD (pH = 7.4): 5.080153
• Log P: 5.082173
• Molar Refractivity: 117.8402 cm^3
• Polarizability: 43.705917 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