2-bromo-6-methylimidazo[2,1-b][1,3,4]thiadiazole-5-sulfonyl chloride

• ChemBase ID: 281992
• Molecular Formular: C5H3BrClN3O2S2
• Molecular Mass: 316.58322
• Monoisotopic Mass: 314.85385803
• SMILES: n12c(S(=O)(=O)Cl)c(nc1sc(n2)Br)C
• Canonical SMILES: Brc1nn2c(s1)nc(c2S(=O)(=O)Cl)C
• InChI: InChI=1S/C5H3BrClN3O2S2/c1-2-3(14(7,11)12)10-5(8-2)13-4(6)9-10/h1H3
• InChIKey: DGGMLVPHEZQMOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-6-methylimidazo[2,1-b][1,3,4]thiadiazole-5-sulfonyl chloride
• IUPAC Traditional name: 2-bromo-6-methylimidazo[2,1-b][1,3,4]thiadiazole-5-sulfonyl chloride
• Synonyms: 2-bromo-6-methylimidazo[2,1-b][1,3,4]thiadiazole-5-sulfonyl chloride

Database IDs

• MDL Number: MFCD16547810
• PubChem SID: 180667523
• PubChem CID: 47003644

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.173899
• LogD (pH = 7.4): 2.1739
• Log P: 2.1739
• Molar Refractivity: 77.2729 cm^3
• Polarizability: 22.462833 Å^3
• Polar Surface Area: 64.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.376

Product Information

• Purity: 95%