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

• ChemBase ID: 191713
• Molecular Formular: C18H17NO5S
• Molecular Mass: 359.39628
• Monoisotopic Mass: 359.08274365
• SMILES: c1(c2nc(sc2)C)c(=O)c2c(oc1C)cc(OCC(=O)OCC)cc2
• Canonical SMILES: CCOC(=O)COc1ccc2c(c1)oc(c(c2=O)c1csc(n1)C)C
• InChI: InChI=1S/C18H17NO5S/c1-4-22-16(20)8-23-12-5-6-13-15(7-12)24-10(2)17(18(13)21)14-9-25-11(3)19-14/h5-7,9H,4,8H2,1-3H3
• InChIKey: MTWPCWDDJLVIOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247623
• PubChem CID: 1181812

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.5303602
• LogD (pH = 7.4): 2.5303628
• Log P: 2.5303628
• Molar Refractivity: 92.9019 cm^3
• Polarizability: 35.528652 Å^3
• Polar Surface Area: 74.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds