ethyl 2-(3-methylpyridin-2-yl)-4-phenyl-1,3-thiazole-5-carboxylate

• ChemBase ID: 298774
• Molecular Formular: C18H16N2O2S
• Molecular Mass: 324.39684
• Monoisotopic Mass: 324.09324876
• SMILES: Cc1c(nccc1)c1sc(c(n1)c1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1sc(nc1c1ccccc1)c1ncccc1C
• InChI: InChI=1S/C18H16N2O2S/c1-3-22-18(21)16-15(13-9-5-4-6-10-13)20-17(23-16)14-12(2)8-7-11-19-14/h4-11H,3H2,1-2H3
• InChIKey: FXNMQUFWIAQVQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(3-methylpyridin-2-yl)-4-phenyl-1,3-thiazole-5-carboxylate
• IUPAC Traditional name: ethyl 2-(3-methylpyridin-2-yl)-4-phenyl-1,3-thiazole-5-carboxylate
• Synonyms: 2-(3-Methyl-2-pyridyl)-4-phenylthiazole-5-carboxylic acid ethyl ester; Ethyl 2-(3-methyl-2-pyridyl)-4-phenylthiazole-5-carboxylate; 2-(3-甲基-2-吡啶基)-4-苯基噻唑-5-羧酸乙酯

Database IDs

• MDL Number: MFCD20265290
• PubChem SID: 180684305
• PubChem CID: 73995872

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.864201
• LogD (pH = 7.4): 4.864208
• Log P: 4.864208
• Molar Refractivity: 100.2025 cm^3
• Polarizability: 36.510525 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
• 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%