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

• ChemBase ID: 184757
• Molecular Formular: C18H17NO5S
• Molecular Mass: 359.39628
• Monoisotopic Mass: 359.08274365
• SMILES: c1(c2nc(cs2)C)c(=O)c2c(oc1)cc(OC(C(=O)O)C)c(c2)CC
• Canonical SMILES: CCc1cc2c(cc1OC(C(=O)O)C)occ(c2=O)c1scc(n1)C
• InChI: InChI=1S/C18H17NO5S/c1-4-11-5-12-15(6-14(11)24-10(3)18(21)22)23-7-13(16(12)20)17-19-9(2)8-25-17/h5-8,10H,4H2,1-3H3,(H,21,22)
• InChIKey: JVILWAGZYKXLNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240667
• PubChem CID: 4361538

CALCULATED PROPERTIES

• Acid pKa: 3.0501623
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.93549234
• LogD (pH = 7.4): -0.11601208
• Log P: 3.3523426
• Molar Refractivity: 91.7012 cm^3
• Polarizability: 35.213356 Å^3
• Polar Surface Area: 85.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds