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

• ChemBase ID: 188263
• Molecular Formular: C20H21NO5S
• Molecular Mass: 387.44944
• Monoisotopic Mass: 387.11404378
• SMILES: c1(c2nc(cs2)C)c(=O)c2c(oc1)cc(c(c2)CC)OCC(=O)OC(C)C
• Canonical SMILES: CCc1cc2c(cc1OCC(=O)OC(C)C)occ(c2=O)c1scc(n1)C
• InChI: InChI=1S/C20H21NO5S/c1-5-13-6-14-17(7-16(13)25-9-18(22)26-11(2)3)24-8-15(19(14)23)20-21-12(4)10-27-20/h6-8,10-11H,5,9H2,1-4H3
• InChIKey: YONWQHLMHQQTEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244173
• PubChem CID: 1780327

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.7028549
• LogD (pH = 7.4): 3.7028553
• Log P: 3.7028553
• Molar Refractivity: 101.1438 cm^3
• Polarizability: 39.11886 Å^3
• Polar Surface Area: 74.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds