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

• ChemBase ID: 180581
• Molecular Formular: C17H15NO5S
• Molecular Mass: 345.3697
• Monoisotopic Mass: 345.06709359
• SMILES: c1(c2nc(sc2)C)c(=O)c2c(oc1)cc(c(c2)C)OCC(=O)OC
• Canonical SMILES: COC(=O)COc1cc2occ(c(=O)c2cc1C)c1csc(n1)C
• InChI: InChI=1S/C17H15NO5S/c1-9-4-11-15(5-14(9)23-7-16(19)21-3)22-6-12(17(11)20)13-8-24-10(2)18-13/h4-6,8H,7H2,1-3H3
• InChIKey: XTIUPBZFKHSICA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164236491
• PubChem CID: 746733

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.484901
• LogD (pH = 7.4): 2.4849036
• Log P: 2.4849036
• Molar Refractivity: 87.3754 cm^3
• Polarizability: 33.626446 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