methyl 2-[2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]-4-methyl-1,3-thiazole-5-carboxylate

• ChemBase ID: 227127
• Molecular Formular: C20H20N2O7S
• Molecular Mass: 432.447
• Monoisotopic Mass: 432.09912199
• SMILES: c1(sc(nc1C)NC(=O)Cc1c(=O)oc2c(c1C)ccc(c2OC)OC)C(=O)OC
• Canonical SMILES: COC(=O)c1sc(nc1C)NC(=O)Cc1c(=O)oc2c(c1C)ccc(c2OC)OC
• InChI: InChI=1S/C20H20N2O7S/c1-9-11-6-7-13(26-3)16(27-4)15(11)29-18(24)12(9)8-14(23)22-20-21-10(2)17(30-20)19(25)28-5/h6-7H,8H2,1-5H3,(H,21,22,23)
• InChIKey: CUCPEPRTPKCZLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]-4-methyl-1,3-thiazole-5-carboxylate
• IUPAC Traditional name: methyl 2-[2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)acetamido]-4-methyl-1,3-thiazole-5-carboxylate

Database IDs

• PubChem SID: 164283037
• PubChem CID: 71754264

CALCULATED PROPERTIES

• Acid pKa: 10.298417
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.3319135
• LogD (pH = 7.4): 2.3313868
• Log P: 2.3319204
• Molar Refractivity: 108.7404 cm^3
• Polarizability: 41.210354 Å^3
• Polar Surface Area: 113.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds