ethyl 7-[(2-methyl-1,3-thiazol-4-yl)methoxy]-4-oxo-3-phenyl-4H-chromene-2-carboxylate

• ChemBase ID: 184942
• Molecular Formular: C23H19NO5S
• Molecular Mass: 421.46566
• Monoisotopic Mass: 421.09839371
• SMILES: c1(c(c(=O)c2c(o1)cc(OCc1nc(sc1)C)cc2)c1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1oc2cc(OCc3csc(n3)C)ccc2c(=O)c1c1ccccc1
• InChI: InChI=1S/C23H19NO5S/c1-3-27-23(26)22-20(15-7-5-4-6-8-15)21(25)18-10-9-17(11-19(18)29-22)28-12-16-13-30-14(2)24-16/h4-11,13H,3,12H2,1-2H3
• InChIKey: ZWESKAKOHBBMQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 7-[(2-methyl-1,3-thiazol-4-yl)methoxy]-4-oxo-3-phenyl-4H-chromene-2-carboxylate
• IUPAC Traditional name: ethyl 7-[(2-methyl-1,3-thiazol-4-yl)methoxy]-4-oxo-3-phenylchromene-2-carboxylate

Database IDs

• PubChem SID: 164240852
• PubChem CID: 42506429

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.1308255
• LogD (pH = 7.4): 4.131355
• Log P: 4.1313615
• Molar Refractivity: 112.7659 cm^3
• Polarizability: 43.222195 Å^3
• Polar Surface Area: 74.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds