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

• ChemBase ID: 183239
• Molecular Formular: C18H17NO5S
• Molecular Mass: 359.39628
• Monoisotopic Mass: 359.08274365
• SMILES: c1(c2nc(cs2)C)c(=O)c2c(oc1)cc(OC(C(=O)OCC)C)cc2
• Canonical SMILES: CCOC(=O)C(Oc1ccc2c(c1)occ(c2=O)c1scc(n1)C)C
• InChI: InChI=1S/C18H17NO5S/c1-4-22-18(21)11(3)24-12-5-6-13-15(7-12)23-8-14(16(13)20)17-19-10(2)9-25-17/h5-9,11H,4H2,1-3H3
• InChIKey: ZRHLPGYJEGITCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239149
• PubChem CID: 4254671

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.897054
• LogD (pH = 7.4): 2.8970544
• Log P: 2.8970544
• Molar Refractivity: 91.5767 cm^3
• Polarizability: 35.530064 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