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

• ChemBase ID: 183084
• Molecular Formular: C21H23NO5S
• Molecular Mass: 401.47602
• Monoisotopic Mass: 401.12969384
• SMILES: c1(c(=O)c2c(oc1)cc(OC(C(=O)OCC)C(C)C)c(c2)CC)c1ncsc1
• Canonical SMILES: CCc1cc2c(cc1OC(C(=O)OCC)C(C)C)occ(c2=O)c1ncsc1
• InChI: InChI=1S/C21H23NO5S/c1-5-13-7-14-18(26-9-15(19(14)23)16-10-28-11-22-16)8-17(13)27-20(12(3)4)21(24)25-6-2/h7-12,20H,5-6H2,1-4H3
• InChIKey: FMAWHWLRPSUVDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238994
• PubChem CID: 4554888

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.6194744
• LogD (pH = 7.4): 4.619475
• Log P: 4.619475
• Molar Refractivity: 105.7738 cm^3
• Polarizability: 41.029495 Å^3
• Polar Surface Area: 74.72 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds