(4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methyl-N-[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]hex-4-enamide

• ChemBase ID: 224835
• Molecular Formular: C22H27N3O5S
• Molecular Mass: 445.53188
• Monoisotopic Mass: 445.16714198
• SMILES: c12c(c(c(c(c1O)C/C=C(/CCC(=O)Nc1sc(nn1)C(C)C)\C)OC)C)COC2=O
• Canonical SMILES: COc1c(C/C=C(/CCC(=O)Nc2nnc(s2)C(C)C)\C)c(O)c2c(c1C)COC2=O
• InChI: InChI=1S/C22H27N3O5S/c1-11(2)20-24-25-22(31-20)23-16(26)9-7-12(3)6-8-14-18(27)17-15(10-30-21(17)28)13(4)19(14)29-5/h6,11,27H,7-10H2,1-5H3,(H,23,25,26)/b12-6+
• InChIKey: VKEPFSARHOSKSV-WUXMJOGZSA-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-[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]hex-4-enamide
• IUPAC Traditional name: (4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-N-(5-isopropyl-1,3,4-thiadiazol-2-yl)-4-methylhex-4-enamide

Database IDs

• PubChem SID: 164280745
• PubChem CID: 52905357

CALCULATED PROPERTIES

• Acid pKa: 9.676993
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 4.7877526
• LogD (pH = 7.4): 4.7855263
• Log P: 4.787782
• Molar Refractivity: 121.9573 cm^3
• Polarizability: 44.790974 Å^3
• Polar Surface Area: 110.64 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds