2-hydrazinyl-4-phenyl-1,3-benzothiazole

• ChemBase ID: 123489
• Molecular Formular: C13H11N3S
• Molecular Mass: 241.31154
• Monoisotopic Mass: 241.06736837
• SMILES: n1c(sc2c1c(c1ccccc1)ccc2)NN
• Canonical SMILES: NNc1sc2c(n1)c(ccc2)c1ccccc1
• InChI: InChI=1S/C13H11N3S/c14-16-13-15-12-10(7-4-8-11(12)17-13)9-5-2-1-3-6-9/h1-8H,14H2,(H,15,16)
• InChIKey: CVXLEGSBBWXJRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydrazinyl-4-phenyl-1,3-benzothiazole
• IUPAC Traditional name: 2-hydrazinyl-4-phenyl-1,3-benzothiazole
• Synonyms: 2-hydrazinyl-4-phenylbenzo[d]thiazole

Database IDs

• PubChem SID: 162217842
• PubChem CID: 33779381

CALCULATED PROPERTIES

• Acid pKa: 3.9656174
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.4264789
• LogD (pH = 7.4): 3.4387858
• Log P: 3.8365898
• Molar Refractivity: 71.4449 cm^3
• Polarizability: 29.211988 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true