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

• ChemBase ID: 183008
• Molecular Formular: C24H29NO5S
• Molecular Mass: 443.55576
• Monoisotopic Mass: 443.17664403
• SMILES: c1(c2nc(cs2)C)c(=O)c2c(oc1)cc(OC(C(=O)OCC)C)c(c2)CCCCCC
• Canonical SMILES: CCCCCCc1cc2c(cc1OC(C(=O)OCC)C)occ(c2=O)c1scc(n1)C
• InChI: InChI=1S/C24H29NO5S/c1-5-7-8-9-10-17-11-18-21(12-20(17)30-16(4)24(27)28-6-2)29-13-19(22(18)26)23-25-15(3)14-31-23/h11-14,16H,5-10H2,1-4H3
• InChIKey: XMITWGLVTFYIQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238918
• PubChem CID: 3789386

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.633319
• LogD (pH = 7.4): 5.6333194
• Log P: 5.6333194
• Molar Refractivity: 119.6229 cm^3
• Polarizability: 46.45652 Å^3
• Polar Surface Area: 74.72 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds