7-ethoxy-6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4H-chromen-4-one

• ChemBase ID: 188160
• Molecular Formular: C17H17NO3S
• Molecular Mass: 315.38678
• Monoisotopic Mass: 315.09291441
• SMILES: c1(c2nc(cs2)C)c(=O)c2c(oc1)cc(c(c2)CC)OCC
• Canonical SMILES: CCOc1cc2occ(c(=O)c2cc1CC)c1scc(n1)C
• InChI: InChI=1S/C17H17NO3S/c1-4-11-6-12-15(7-14(11)20-5-2)21-8-13(16(12)19)17-18-10(3)9-22-17/h6-9H,4-5H2,1-3H3
• InChIKey: RSUBSFUTPHFLEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-ethoxy-6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4H-chromen-4-one
• IUPAC Traditional name: 7-ethoxy-6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)chromen-4-one

Database IDs

• PubChem SID: 164244070
• PubChem CID: 933735

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.6624024
• LogD (pH = 7.4): 3.6624029
• Log P: 3.6624029
• Molar Refractivity: 85.8713 cm^3
• Polarizability: 32.789215 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds