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

• ChemBase ID: 225008
• Molecular Formular: C19H18N2O6S
• Molecular Mass: 402.42102
• Monoisotopic Mass: 402.08855731
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CC(=O)Nc1nc(cs1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1csc(n1)NC(=O)Cc1c(=O)oc2c(c1C)ccc(c2)OC
• InChI: InChI=1S/C19H18N2O6S/c1-4-26-18(24)14-9-28-19(20-14)21-16(22)8-13-10(2)12-6-5-11(25-3)7-15(12)27-17(13)23/h5-7,9H,4,8H2,1-3H3,(H,20,21,22)
• InChIKey: VFWMUQQPDLQGDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280918
• PubChem CID: 52905568

CALCULATED PROPERTIES

• Acid pKa: 10.361447
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.7684345
• LogD (pH = 7.4): 2.7679777
• Log P: 2.7684402
• Molar Refractivity: 102.2782 cm^3
• Polarizability: 38.730186 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