methyl 2-[3-(7-methoxy-4-methyl-2-oxo-2H-chromen-6-yl)propanamido]-5-methyl-1,3-thiazole-4-carboxylate

• ChemBase ID: 227005
• Molecular Formular: C20H20N2O6S
• Molecular Mass: 416.4476
• Monoisotopic Mass: 416.10420737
• SMILES: c1(nc(sc1C)NC(=O)CCc1cc2c(oc(=O)cc2C)cc1OC)C(=O)OC
• Canonical SMILES: COc1cc2oc(=O)cc(c2cc1CCC(=O)Nc1nc(c(s1)C)C(=O)OC)C
• InChI: InChI=1S/C20H20N2O6S/c1-10-7-17(24)28-15-9-14(26-3)12(8-13(10)15)5-6-16(23)21-20-22-18(11(2)29-20)19(25)27-4/h7-9H,5-6H2,1-4H3,(H,21,22,23)
• InChIKey: QZDKNZSFDNPUOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[3-(7-methoxy-4-methyl-2-oxo-2H-chromen-6-yl)propanamido]-5-methyl-1,3-thiazole-4-carboxylate
• IUPAC Traditional name: methyl 2-[3-(7-methoxy-4-methyl-2-oxochromen-6-yl)propanamido]-5-methyl-1,3-thiazole-4-carboxylate

Database IDs

• PubChem SID: 164282915
• PubChem CID: 71754147

CALCULATED PROPERTIES

• Acid pKa: 10.823519
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.6199307
• LogD (pH = 7.4): 3.6197772
• Log P: 3.6199327
• Molar Refractivity: 107.871 cm^3
• Polarizability: 40.47901 Å^3
• Polar Surface Area: 103.82 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds