ethyl 4-methyl-2-(4-phenylpyridin-2-yl)-1,3-thiazole-5-carboxylate

• ChemBase ID: 300054
• Molecular Formular: C18H16N2O2S
• Molecular Mass: 324.39684
• Monoisotopic Mass: 324.09324876
• SMILES: Cc1nc(sc1C(=O)OCC)c1nccc(c1)c1ccccc1
• Canonical SMILES: CCOC(=O)c1sc(nc1C)c1nccc(c1)c1ccccc1
• InChI: InChI=1S/C18H16N2O2S/c1-3-22-18(21)16-12(2)20-17(23-16)15-11-14(9-10-19-15)13-7-5-4-6-8-13/h4-11H,3H2,1-2H3
• InChIKey: OYIAHZHLMMIXJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-methyl-2-(4-phenylpyridin-2-yl)-1,3-thiazole-5-carboxylate
• IUPAC Traditional name: ethyl 4-methyl-2-(4-phenylpyridin-2-yl)-1,3-thiazole-5-carboxylate
• Synonyms: 4-Methyl-2-(4-phenyl-2-pyridyl)thiazole-5-carboxylic acid ethyl ester; Ethyl 4-methyl-2-(4-phenyl-2-pyridyl)thiazole-5-carboxylate

Database IDs

• MDL Number: MFCD22988947

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.0963044
• LogD (pH = 7.4): 4.096307
• Log P: 4.096307
• Molar Refractivity: 100.1248 cm^3
• Polarizability: 36.49675 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%