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

• ChemBase ID: 181648
• Molecular Formular: C17H15NO5S
• Molecular Mass: 345.3697
• Monoisotopic Mass: 345.06709359
• SMILES: c1(c2nc(sc2)C)c(=O)c2c(oc1C)cc(OCC(=O)OC)cc2
• Canonical SMILES: COC(=O)COc1ccc2c(c1)oc(c(c2=O)c1csc(n1)C)C
• InChI: InChI=1S/C17H15NO5S/c1-9-16(13-8-24-10(2)18-13)17(20)12-5-4-11(6-14(12)23-9)22-7-15(19)21-3/h4-6,8H,7H2,1-3H3
• InChIKey: LDJKIMYNKDSQAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237558
• PubChem CID: 740755

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.1735523
• LogD (pH = 7.4): 2.173555
• Log P: 2.173555
• Molar Refractivity: 88.1533 cm^3
• Polarizability: 33.699123 Å^3
• Polar Surface Area: 74.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds