6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-4-oxo-4H-chromene-2-carboxylic acid

• ChemBase ID: 180627
• Molecular Formular: C16H13NO5S
• Molecular Mass: 331.34312
• Monoisotopic Mass: 331.05144352
• SMILES: c1(c(oc2c(c1=O)cc(c(c2)O)CC)C(=O)O)c1nc(cs1)C
• Canonical SMILES: CCc1cc2c(cc1O)oc(c(c2=O)c1scc(n1)C)C(=O)O
• InChI: InChI=1S/C16H13NO5S/c1-3-8-4-9-11(5-10(8)18)22-14(16(20)21)12(13(9)19)15-17-7(2)6-23-15/h4-6,18H,3H2,1-2H3,(H,20,21)
• InChIKey: PFGDGIBMAMLUQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-4-oxo-4H-chromene-2-carboxylic acid
• IUPAC Traditional name: 6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromene-2-carboxylic acid

Database IDs

• PubChem SID: 164236537
• PubChem CID: 5413087

CALCULATED PROPERTIES

• Acid pKa: 1.5874428
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.6815697
• LogD (pH = 7.4): -1.5196043
• Log P: 2.7873275
• Molar Refractivity: 83.9457 cm^3
• Polarizability: 31.491163 Å^3
• Polar Surface Area: 96.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds