ethyl 2-{[6-methyl-4-oxo-3-(1,3-thiazol-4-yl)-4H-chromen-7-yl]oxy}acetate

• ChemBase ID: 182897
• Molecular Formular: C17H15NO5S
• Molecular Mass: 345.3697
• Monoisotopic Mass: 345.06709359
• SMILES: c1(c(=O)c2c(oc1)cc(c(c2)C)OCC(=O)OCC)c1ncsc1
• Canonical SMILES: Cc1cc2c(cc1OCC(=O)OCC)occ(c2=O)c1cscn1
• InChI: InChI=1S/C17H15NO5S/c1-3-21-16(19)7-23-14-5-15-11(4-10(14)2)17(20)12(6-22-15)13-8-24-9-18-13/h4-6,8-9H,3,7H2,1-2H3
• InChIKey: YUYWJNKONKWHSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{[6-methyl-4-oxo-3-(1,3-thiazol-4-yl)-4H-chromen-7-yl]oxy}acetate
• IUPAC Traditional name: ethyl 2-{[6-methyl-4-oxo-3-(1,3-thiazol-4-yl)chromen-7-yl]oxy}acetate

Database IDs

• PubChem SID: 164238807
• PubChem CID: 854608

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.7186465
• LogD (pH = 7.4): 2.718647
• Log P: 2.718647
• Molar Refractivity: 87.6833 cm^3
• Polarizability: 33.70429 Å^3
• Polar Surface Area: 74.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds