2-[3-(5-methyl-4-phenyl-1,3-thiazol-2-yl)phenyl]-1H-1,3-benzodiazole

• ChemBase ID: 300244
• Molecular Formular: C23H17N3S
• Molecular Mass: 367.46618
• Monoisotopic Mass: 367.11431856
• SMILES: n1c([nH]c2c1cccc2)c1cc(ccc1)c1sc(c(n1)c1ccccc1)C
• Canonical SMILES: Cc1sc(nc1c1ccccc1)c1cccc(c1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C23H17N3S/c1-15-21(16-8-3-2-4-9-16)26-23(27-15)18-11-7-10-17(14-18)22-24-19-12-5-6-13-20(19)25-22/h2-14H,1H3,(H,24,25)
• InChIKey: XGOPGTVJHYKAOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(5-methyl-4-phenyl-1,3-thiazol-2-yl)phenyl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-[3-(5-methyl-4-phenyl-1,3-thiazol-2-yl)phenyl]-1H-1,3-benzodiazole
• Synonyms: 2-[3-(2-Benzimidazolyl)phenyl]-5-methyl-4-phenylthiazole

Database IDs

• MDL Number: MFCD22666467

CALCULATED PROPERTIES

• Acid pKa: 11.47102
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.5013623
• LogD (pH = 7.4): 6.6445403
• Log P: 6.646774
• Molar Refractivity: 130.2006 cm^3
• Polarizability: 45.88501 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

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%