4-bromo-2-(1H-imidazol-1-yl)-1,3-thiazole

• ChemBase ID: 804120
• Molecular Formular: C6H4BrN3S
• Molecular Mass: 230.08506
• Monoisotopic Mass: 228.93093014
• SMILES: s1c(nc(c1)Br)n1cncc1
• Canonical SMILES: Brc1csc(n1)n1cncc1
• InChI: InChI=1S/C6H4BrN3S/c7-5-3-11-6(9-5)10-2-1-8-4-10/h1-4H
• InChIKey: BKXNJTBXBDQDPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-(1H-imidazol-1-yl)-1,3-thiazole
• IUPAC Traditional name: 4-bromo-2-(imidazol-1-yl)-1,3-thiazole
• Synonyms: 2-(IMIDAZOL-1-YL)-4-BROMOTHIAZOLE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.631939
• LogD (pH = 7.4): 2.0337923
• Log P: 2.0537276
• Molar Refractivity: 57.1531 cm^3
• Polarizability: 17.609625 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%