6-(1H-1,3-benzodiazol-2-yl)-1,3-benzothiazol-2-amine

• ChemBase ID: 10840
• Molecular Formular: C14H10N4S
• Molecular Mass: 266.321
• Monoisotopic Mass: 266.06261734
• SMILES: c1(nc2c([nH]1)cccc2)c1cc2sc(nc2cc1)N
• Canonical SMILES: Nc1nc2c(s1)cc(cc2)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C14H10N4S/c15-14-18-11-6-5-8(7-12(11)19-14)13-16-9-3-1-2-4-10(9)17-13/h1-7H,(H2,15,18)(H,16,17)
• InChIKey: JKOUMOAEKUEVHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(1H-1,3-benzodiazol-2-yl)-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 6-(1H-1,3-benzodiazol-2-yl)-1,3-benzothiazol-2-amine
• Synonyms: 6-(1H-Benzoimidazol-2-yl)-benzothiazol-2-ylamine

Database IDs

• MDL Number: MFCD00781825
• PubChem SID: 160974147
• PubChem CID: 768522

CALCULATED PROPERTIES

• Acid pKa: 11.450755
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.1149573
• LogD (pH = 7.4): 3.2773569
• Log P: 3.2798243
• Molar Refractivity: 85.3145 cm^3
• Polarizability: 31.39491 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false