ethyl 2-[3-(1H-indol-2-yl)phenyl]-4-methyl-1,3-thiazole-5-carboxylate

• ChemBase ID: 300258
• Molecular Formular: C21H18N2O2S
• Molecular Mass: 362.44482
• Monoisotopic Mass: 362.10889883
• SMILES: [nH]1c(cc2ccccc12)c1cc(ccc1)c1sc(c(n1)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1sc(nc1C)c1cccc(c1)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C21H18N2O2S/c1-3-25-21(24)19-13(2)22-20(26-19)16-9-6-8-14(11-16)18-12-15-7-4-5-10-17(15)23-18/h4-12,23H,3H2,1-2H3
• InChIKey: QEIYSHLYAWGDNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[3-(1H-indol-2-yl)phenyl]-4-methyl-1,3-thiazole-5-carboxylate
• IUPAC Traditional name: ethyl 2-[3-(1H-indol-2-yl)phenyl]-4-methyl-1,3-thiazole-5-carboxylate
• Synonyms: 2-[3-(2-Indolyl)phenyl]-4-methylthiazole-5-carboxylic acid ethyl ester; Ethyl 2-[3-(2-indolyl)phenyl]-4-methylthiazole-5-carboxylate

Database IDs

• MDL Number: MFCD22581246

CALCULATED PROPERTIES

• Acid pKa: 15.060617
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.946889
• LogD (pH = 7.4): 4.946892
• Log P: 4.946892
• Molar Refractivity: 113.6177 cm^3
• Polarizability: 42.627144 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 260-265°C

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%