methyl 2-{2-[2-(5,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]-1,3-thiazol-4-yl}acetate

• ChemBase ID: 220961
• Molecular Formular: C20H20N2O7S
• Molecular Mass: 432.447
• Monoisotopic Mass: 432.09912199
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)OC)OC)CC(=O)Nc1nc(CC(=O)OC)cs1)C
• Canonical SMILES: COC(=O)Cc1csc(n1)NC(=O)Cc1c(=O)oc2c(c1C)c(OC)cc(c2)OC
• InChI: InChI=1S/C20H20N2O7S/c1-10-13(8-16(23)22-20-21-11(9-30-20)5-17(24)28-4)19(25)29-15-7-12(26-2)6-14(27-3)18(10)15/h6-7,9H,5,8H2,1-4H3,(H,21,22,23)
• InChIKey: XRKVRRICPCSQHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{2-[2-(5,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]-1,3-thiazol-4-yl}acetate
• IUPAC Traditional name: methyl 2-{2-[2-(5,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetamido]-1,3-thiazol-4-yl}acetate

Database IDs

• PubChem SID: 164276871
• PubChem CID: 42507067

CALCULATED PROPERTIES

• Acid pKa: 10.339623
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.23412
• LogD (pH = 7.4): 2.2336383
• Log P: 2.2341263
• Molar Refractivity: 108.0442 cm^3
• Polarizability: 41.28821 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