ethyl 2-{2-[(3,4-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}-1,3-thiazole-4-carboxylate

• ChemBase ID: 224991
• Molecular Formular: C19H18N2O6S
• Molecular Mass: 402.42102
• Monoisotopic Mass: 402.08855731
• SMILES: c1(nc(NC(=O)COc2cc3oc(=O)c(c(c3cc2)C)C)sc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1csc(n1)NC(=O)COc1ccc2c(c1)oc(=O)c(c2C)C
• InChI: InChI=1S/C19H18N2O6S/c1-4-25-18(24)14-9-28-19(20-14)21-16(22)8-26-12-5-6-13-10(2)11(3)17(23)27-15(13)7-12/h5-7,9H,4,8H2,1-3H3,(H,20,21,22)
• InChIKey: RUPFVPDOMPTTOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280901
• PubChem CID: 52905546

CALCULATED PROPERTIES

• Acid pKa: 10.423434
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.1220918
• LogD (pH = 7.4): 3.1217058
• Log P: 3.1220968
• Molar Refractivity: 102.0964 cm^3
• Polarizability: 38.729797 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