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

• ChemBase ID: 181961
• Molecular Formular: C16H13NO5S
• Molecular Mass: 331.34312
• Monoisotopic Mass: 331.05144352
• SMILES: c1(c(=O)c2c(oc1)cc(c(c2)C)OCC(=O)OC)c1ncsc1
• Canonical SMILES: COC(=O)COc1cc2occ(c(=O)c2cc1C)c1cscn1
• InChI: InChI=1S/C16H13NO5S/c1-9-3-10-14(4-13(9)22-6-15(18)20-2)21-5-11(16(10)19)12-7-23-8-17-12/h3-5,7-8H,6H2,1-2H3
• InChIKey: KBTPBSJQZAFHSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237871
• PubChem CID: 728410

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.3618386
• LogD (pH = 7.4): 2.361839
• Log P: 2.361839
• Molar Refractivity: 82.9347 cm^3
• Polarizability: 31.876362 Å^3
• Polar Surface Area: 74.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds