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

• ChemBase ID: 235168
• Molecular Formular: C10H8N4S
• Molecular Mass: 216.26232
• Monoisotopic Mass: 216.04696728
• SMILES: c1(n2cncc2)nc2c(s1)cc(N)cc2
• Canonical SMILES: Nc1ccc2c(c1)sc(n2)n1cncc1
• InChI: InChI=1S/C10H8N4S/c11-7-1-2-8-9(5-7)15-10(13-8)14-4-3-12-6-14/h1-6H,11H2
• InChIKey: LVELDZDMOXTOHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18298710
• PubChem SID: 164291078
• PubChem CID: 63231025

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6576087
• LogD (pH = 7.4): 1.1897736
• Log P: 1.213
• Molar Refractivity: 69.2508 cm^3
• Polarizability: 23.16062 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 202 - 204°C
• Hydrophobicity(logP): 1.556

Product Information

• Purity: 95%