{2-[4-(1H-1,3-benzodiazol-2-yl)phenyl]-4-methyl-1,3-thiazol-5-yl}methyl propanoate

• ChemBase ID: 300118
• Molecular Formular: C21H19N3O2S
• Molecular Mass: 377.45946
• Monoisotopic Mass: 377.11979786
• SMILES: CCC(=O)OCc1c(nc(s1)c1ccc(cc1)c1[nH]c2ccccc2n1)C
• Canonical SMILES: CCC(=O)OCc1sc(nc1C)c1ccc(cc1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H19N3O2S/c1-3-19(25)26-12-18-13(2)22-21(27-18)15-10-8-14(9-11-15)20-23-16-6-4-5-7-17(16)24-20/h4-11H,3,12H2,1-2H3,(H,23,24)
• InChIKey: YJVDLHXTMLXSCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[4-(1H-1,3-benzodiazol-2-yl)phenyl]-4-methyl-1,3-thiazol-5-yl}methyl propanoate
• IUPAC Traditional name: {2-[4-(1H-1,3-benzodiazol-2-yl)phenyl]-4-methyl-1,3-thiazol-5-yl}methyl propanoate
• Synonyms: 2-[4-(2-Benzimidazolyl)phenyl]-4-methylthiazole-5-carboxylic acid ethyl ester; Ethyl 2-[4-(2-benzimidazolyl)phenyl]-4-methylthiazole-5-carboxylate

Database IDs

• MDL Number: MFCD22988959

CALCULATED PROPERTIES

• Acid pKa: 11.445067
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.466237
• LogD (pH = 7.4): 4.6038246
• Log P: 4.6059585
• Molar Refractivity: 125.35 cm^3
• Polarizability: 42.86578 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 225-230°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%