6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-7-[(2-methylprop-2-en-1-yl)oxy]-4H-chromen-4-one

• ChemBase ID: 188300
• Molecular Formular: C19H19NO3S
• Molecular Mass: 341.42406
• Monoisotopic Mass: 341.10856447
• SMILES: c1(c2nc(cs2)C)c(=O)c2c(oc1)cc(c(c2)CC)OCC(=C)C
• Canonical SMILES: CCc1cc2c(cc1OCC(=C)C)occ(c2=O)c1scc(n1)C
• InChI: InChI=1S/C19H19NO3S/c1-5-13-6-14-17(7-16(13)22-8-11(2)3)23-9-15(18(14)21)19-20-12(4)10-24-19/h6-7,9-10H,2,5,8H2,1,3-4H3
• InChIKey: YEMBGRFPXHWQMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-7-[(2-methylprop-2-en-1-yl)oxy]-4H-chromen-4-one
• IUPAC Traditional name: 6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-7-[(2-methylprop-2-en-1-yl)oxy]chromen-4-one

Database IDs

• PubChem SID: 164244210
• PubChem CID: 933806

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.2802057
• LogD (pH = 7.4): 4.280206
• Log P: 4.280206
• Molar Refractivity: 94.5674 cm^3
• Polarizability: 36.220425 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds