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

• ChemBase ID: 224927
• Molecular Formular: C20H20N2O7S
• Molecular Mass: 432.447
• Monoisotopic Mass: 432.09912199
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)OC)OC)CC(=O)Nc1nc(cs1)C(=O)OCC)C
• Canonical SMILES: CCOC(=O)c1csc(n1)NC(=O)Cc1c(=O)oc2c(c1C)c(OC)cc(c2)OC
• InChI: InChI=1S/C20H20N2O7S/c1-5-28-19(25)13-9-30-20(21-13)22-16(23)8-12-10(2)17-14(27-4)6-11(26-3)7-15(17)29-18(12)24/h6-7,9H,5,8H2,1-4H3,(H,21,22,23)
• InChIKey: PCAFVQBAINEKGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280837
• PubChem CID: 52905480

CALCULATED PROPERTIES

• Acid pKa: 10.319459
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.6107626
• LogD (pH = 7.4): 2.6102583
• Log P: 2.610769
• Molar Refractivity: 108.7414 cm^3
• Polarizability: 41.284298 Å^3
• Polar Surface Area: 113.05 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds