ethyl 7-hydroxy-5-methyl-3-(2-methyl-1,3-thiazol-4-yl)-4-oxo-4H-chromene-2-carboxylate

• ChemBase ID: 183047
• Molecular Formular: C17H15NO5S
• Molecular Mass: 345.3697
• Monoisotopic Mass: 345.06709359
• SMILES: c1(c(oc2c(c1=O)c(cc(c2)O)C)C(=O)OCC)c1nc(sc1)C
• Canonical SMILES: CCOC(=O)c1oc2cc(O)cc(c2c(=O)c1c1csc(n1)C)C
• InChI: InChI=1S/C17H15NO5S/c1-4-22-17(21)16-14(11-7-24-9(3)18-11)15(20)13-8(2)5-10(19)6-12(13)23-16/h5-7,19H,4H2,1-3H3
• InChIKey: AQMSHZKHASSMST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 7-hydroxy-5-methyl-3-(2-methyl-1,3-thiazol-4-yl)-4-oxo-4H-chromene-2-carboxylate
• IUPAC Traditional name: ethyl 7-hydroxy-5-methyl-3-(2-methyl-1,3-thiazol-4-yl)-4-oxochromene-2-carboxylate

Database IDs

• PubChem SID: 164238957
• PubChem CID: 5420846

CALCULATED PROPERTIES

• Acid pKa: 6.523904
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.0398018
• LogD (pH = 7.4): 2.1704228
• Log P: 3.078794
• Molar Refractivity: 88.8624 cm^3
• Polarizability: 33.558636 Å^3
• Polar Surface Area: 85.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds