4-[6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-4-oxo-4H-chromen-2-yl]butanoic acid

• ChemBase ID: 223130
• Molecular Formular: C19H19NO5S
• Molecular Mass: 373.42286
• Monoisotopic Mass: 373.09839371
• SMILES: c1(c2nc(cs2)C)c(=O)c2c(oc1CCCC(=O)O)cc(c(c2)CC)O
• Canonical SMILES: CCc1cc2c(cc1O)oc(c(c2=O)c1scc(n1)C)CCCC(=O)O
• InChI: InChI=1S/C19H19NO5S/c1-3-11-7-12-15(8-13(11)21)25-14(5-4-6-16(22)23)17(18(12)24)19-20-10(2)9-26-19/h7-9,21H,3-6H2,1-2H3,(H,22,23)
• InChIKey: CAIIQVGXMXEZRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279040
• PubChem CID: 5505366

CALCULATED PROPERTIES

• Acid pKa: 3.772139
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.6971508
• LogD (pH = 7.4): -0.5994724
• Log P: 3.4531915
• Molar Refractivity: 97.8509 cm^3
• Polarizability: 36.97473 Å^3
• Polar Surface Area: 96.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds