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

• ChemBase ID: 224966
• Molecular Formular: C18H16N2O6S
• Molecular Mass: 388.39444
• Monoisotopic Mass: 388.07290724
• SMILES: c1(nc(NC(=O)COc2cc3oc(=O)cc(c3cc2)C)sc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1csc(n1)NC(=O)COc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C18H16N2O6S/c1-3-24-17(23)13-9-27-18(19-13)20-15(21)8-25-11-4-5-12-10(2)6-16(22)26-14(12)7-11/h4-7,9H,3,8H2,1-2H3,(H,19,20,21)
• InChIKey: UZYWKEGBQTWBDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280876
• PubChem CID: 52331194

CALCULATED PROPERTIES

• Acid pKa: 10.423434
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.7265413
• LogD (pH = 7.4): 2.7261553
• Log P: 2.7265463
• Molar Refractivity: 97.7393 cm^3
• Polarizability: 36.904686 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