2-{[4-(4-methoxyphenyl)-8-methyl-2-oxo-2H-chromen-7-yl]oxy}-N-(1,3-thiazol-2-yl)acetamide

• ChemBase ID: 217894
• Molecular Formular: C22H18N2O5S
• Molecular Mass: 422.45372
• Monoisotopic Mass: 422.09364269
• SMILES: c12c(c(cc(=O)o1)c1ccc(cc1)OC)ccc(c2C)OCC(=O)Nc1nccs1
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2C)OCC(=O)Nc1nccs1
• InChI: InChI=1S/C22H18N2O5S/c1-13-18(28-12-19(25)24-22-23-9-10-30-22)8-7-16-17(11-20(26)29-21(13)16)14-3-5-15(27-2)6-4-14/h3-11H,12H2,1-2H3,(H,23,24,25)
• InChIKey: QKMOOUVJSRJANE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(4-methoxyphenyl)-8-methyl-2-oxo-2H-chromen-7-yl]oxy}-N-(1,3-thiazol-2-yl)acetamide
• IUPAC Traditional name: 2-{[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl]oxy}-N-(1,3-thiazol-2-yl)acetamide

Database IDs

• PubChem SID: 164273804
• PubChem CID: 16407883

CALCULATED PROPERTIES

• Acid pKa: 10.474802
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.6699598
• LogD (pH = 7.4): 3.6696177
• Log P: 3.669965
• Molar Refractivity: 122.1125 cm^3
• Polarizability: 42.547184 Å^3
• Polar Surface Area: 86.75 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds