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

• ChemBase ID: 300190
• Molecular Formular: C22H15N3S
• Molecular Mass: 353.4396
• Monoisotopic Mass: 353.0986685
• SMILES: n1c([nH]c2c1cccc2)c1ccc(cc1)c1scc(n1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1csc(n1)c1ccc(cc1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C22H15N3S/c1-2-6-15(7-3-1)20-14-26-22(25-20)17-12-10-16(11-13-17)21-23-18-8-4-5-9-19(18)24-21/h1-14H,(H,23,24)
• InChIKey: TVXDBHBOTNOKBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22988971

CALCULATED PROPERTIES

• Acid pKa: 11.445037
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.861274
• LogD (pH = 7.4): 5.9987803
• Log P: 6.000913
• Molar Refractivity: 125.1443 cm^3
• Polarizability: 44.12845 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%