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

• ChemBase ID: 225005
• Molecular Formular: C26H27N3O5S
• Molecular Mass: 493.57468
• Monoisotopic Mass: 493.16714198
• SMILES: c12c(c(c(c(c1O)C/C=C(/CCC(=O)Nc1sc(nn1)Cc1ccccc1)\C)OC)C)COC2=O
• Canonical SMILES: COc1c(C/C=C(/CCC(=O)Nc2nnc(s2)Cc2ccccc2)\C)c(O)c2c(c1C)COC2=O
• InChI: InChI=1S/C26H27N3O5S/c1-15(9-11-18-23(31)22-19(14-34-25(22)32)16(2)24(18)33-3)10-12-20(30)27-26-29-28-21(35-26)13-17-7-5-4-6-8-17/h4-9,31H,10-14H2,1-3H3,(H,27,29,30)/b15-9+
• InChIKey: XBTCULMBNFASRT-OQLLNIDSSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280915
• PubChem CID: 52905562

CALCULATED PROPERTIES

• Acid pKa: 9.67464
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 5.3785706
• LogD (pH = 7.4): 5.3763323
• Log P: 5.3786
• Molar Refractivity: 137.4778 cm^3
• Polarizability: 50.661808 Å^3
• Polar Surface Area: 110.64 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds