ethyl 2-[(4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enamido]-4-methyl-1,3-thiazole-5-carboxylate

• ChemBase ID: 224587
• Molecular Formular: C24H28N2O7S
• Molecular Mass: 488.55332
• Monoisotopic Mass: 488.16172225
• SMILES: c1(sc(nc1C)NC(=O)CC/C(=C/Cc1c(c2c(c(c1OC)C)COC2=O)O)/C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1sc(nc1C)NC(=O)CC/C(=C/Cc1c(OC)c(C)c2c(c1O)C(=O)OC2)/C
• InChI: InChI=1S/C24H28N2O7S/c1-6-32-23(30)21-14(4)25-24(34-21)26-17(27)10-8-12(2)7-9-15-19(28)18-16(11-33-22(18)29)13(3)20(15)31-5/h7,28H,6,8-11H2,1-5H3,(H,25,26,27)/b12-7+
• InChIKey: DHRYLHDXBONRQV-KPKJPENVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enamido]-4-methyl-1,3-thiazole-5-carboxylate
• IUPAC Traditional name: ethyl 2-[(4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enamido]-4-methyl-1,3-thiazole-5-carboxylate

Database IDs

• PubChem SID: 164280497
• PubChem CID: 52905117

CALCULATED PROPERTIES

• Acid pKa: 9.702174
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 4.92901
• LogD (pH = 7.4): 4.9269037
• Log P: 4.9290366
• Molar Refractivity: 129.3419 cm^3
• Polarizability: 48.293037 Å^3
• Polar Surface Area: 124.05 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds