2-(1H-1,3-benzodiazol-2-ylmethyl)-1,3-benzothiazole

• ChemBase ID: 229096
• Molecular Formular: C15H11N3S
• Molecular Mass: 265.33294
• Monoisotopic Mass: 265.06736837
• SMILES: c1(nc2c([nH]1)cccc2)Cc1nc2c(s1)cccc2
• Canonical SMILES: c1ccc2c(c1)nc(s2)Cc1[nH]c2c(n1)cccc2
• InChI: InChI=1S/C15H11N3S/c1-2-6-11-10(5-1)16-14(17-11)9-15-18-12-7-3-4-8-13(12)19-15/h1-8H,9H2,(H,16,17)
• InChIKey: JLURXEZDKXSDTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,3-benzodiazol-2-ylmethyl)-1,3-benzothiazole
• IUPAC Traditional name: 2-(1H-1,3-benzodiazol-2-ylmethyl)-1,3-benzothiazole
• Synonyms: 2-(1H-Benzoimidazol-2-ylmethyl)-benzothiazole

Database IDs

• MDL Number: MFCD00856881
• PubChem SID: 164285006
• PubChem CID: 2320559

CALCULATED PROPERTIES

• Acid pKa: 11.757078
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4361966
• LogD (pH = 7.4): 3.7290857
• Log P: 3.7346795
• Molar Refractivity: 74.679 cm^3
• Polarizability: 31.353588 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194 - 196°C
• Hydrophobicity(logP): 3.57

Product Information

• Purity: 95%