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

• ChemBase ID: 191548
• Molecular Formular: C18H17NO5S
• Molecular Mass: 359.39628
• Monoisotopic Mass: 359.08274365
• SMILES: c1(c2nc(cs2)C)c(=O)c2c(oc1CCC(=O)O)cc(c(c2)CC)O
• Canonical SMILES: CCc1cc2c(cc1O)oc(c(c2=O)c1scc(n1)C)CCC(=O)O
• InChI: InChI=1S/C18H17NO5S/c1-3-10-6-11-14(7-12(10)20)24-13(4-5-15(21)22)16(17(11)23)18-19-9(2)8-25-18/h6-8,20H,3-5H2,1-2H3,(H,21,22)
• InChIKey: ZYEPAHVOEAWWEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247458
• PubChem CID: 5442462

CALCULATED PROPERTIES

• Acid pKa: 3.8561008
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.3337822
• LogD (pH = 7.4): -1.0046537
• Log P: 3.008623
• Molar Refractivity: 93.2499 cm^3
• Polarizability: 35.145462 Å^3
• Polar Surface Area: 96.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds