2-(1,3-thiazol-5-yl)-1H-1,3-benzodiazole

• ChemBase ID: 121844
• Molecular Formular: C10H7N3S
• Molecular Mass: 201.24768
• Monoisotopic Mass: 201.03606824
• SMILES: c1(nc2c([nH]1)cccc2)c1scnc1
• Canonical SMILES: c1ncc(s1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C10H7N3S/c1-2-4-8-7(3-1)12-10(13-8)9-5-11-6-14-9/h1-6H,(H,12,13)
• InChIKey: GVLDOZDIEFWUJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,3-thiazol-5-yl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(1,3-thiazol-5-yl)-1H-1,3-benzodiazole
• Synonyms: 5-(1H-benzo[d]imidazol-2-yl)thiazole

Database IDs

• PubChem SID: 162216197
• PubChem CID: 975885

CALCULATED PROPERTIES

• Acid pKa: 10.405359
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9159089
• LogD (pH = 7.4): 1.9390875
• Log P: 1.9397731
• Molar Refractivity: 65.0626 cm^3
• Polarizability: 22.72032 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true