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

• ChemBase ID: 184289
• Molecular Formular: C22H25NO5S
• Molecular Mass: 415.5026
• Monoisotopic Mass: 415.14534391
• SMILES: c1(c2nc(sc2)C)c(=O)c2c(oc1)cc(OC(C(=O)OCC)C)c(c2)CCCC
• Canonical SMILES: CCCCc1cc2c(cc1OC(C(=O)OCC)C)occ(c2=O)c1csc(n1)C
• InChI: InChI=1S/C22H25NO5S/c1-5-7-8-15-9-16-20(10-19(15)28-13(3)22(25)26-6-2)27-11-17(21(16)24)18-12-29-14(4)23-18/h9-13H,5-8H2,1-4H3
• InChIKey: DYIGQCVPUYUKQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240199
• PubChem CID: 4669228

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.7441792
• LogD (pH = 7.4): 4.7441816
• Log P: 4.7441816
• Molar Refractivity: 110.4209 cm^3
• Polarizability: 42.784286 Å^3
• Polar Surface Area: 74.72 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds