2-bromo-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazole

• ChemBase ID: 260829
• Molecular Formular: C10H5BrFN3S
• Molecular Mass: 298.1342032
• Monoisotopic Mass: 296.9371584
• SMILES: c12n(nc(s1)Br)cc(n2)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1cn2c(n1)sc(n2)Br
• InChI: InChI=1S/C10H5BrFN3S/c11-9-14-15-5-8(13-10(15)16-9)6-1-3-7(12)4-2-6/h1-5H
• InChIKey: LWJWCCHXBWTTRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazole
• IUPAC Traditional name: 2-bromo-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazole
• Synonyms: 2-bromo-5-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazole

Database IDs

• MDL Number: MFCD11209935
• PubChem SID: 164316739
• PubChem CID: 43159295

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.3109326
• LogD (pH = 7.4): 4.311098
• Log P: 4.3111
• Molar Refractivity: 84.2145 cm^3
• Polarizability: 24.718948 Å^3
• Polar Surface Area: 30.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 206 - 208°C
• Hydrophobicity(logP): 3.831

Product Information

• Purity: 95%