6-chloro-2-methyl-5-nitroimidazo[2,1-b][1,3,4]thiadiazole

• ChemBase ID: 80234
• Molecular Formular: C5H3ClN4O2S
• Molecular Mass: 218.62092
• Monoisotopic Mass: 217.96652404
• SMILES: n12c(c(Cl)nc1sc(n2)C)[N+](=O)[O-]
• Canonical SMILES: Cc1nn2c(s1)nc(c2[N+](=O)[O-])Cl
• InChI: InChI=1S/C5H3ClN4O2S/c1-2-8-9-4(10(11)12)3(6)7-5(9)13-2/h1H3
• InChIKey: ZWELUDHOLGIEGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-methyl-5-nitroimidazo[2,1-b][1,3,4]thiadiazole
• IUPAC Traditional name: 6-chloro-2-methyl-5-nitroimidazo[2,1-b][1,3,4]thiadiazole
• Synonyms: 6-chloro-2-methyl-5-nitroimidazo[2,1-b][1,3,4]thiadiazole

Database IDs

• MDL Number: MFCD00586633
• PubChem SID: 162067354
• PubChem CID: 1425002

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7557
• LogD (pH = 7.4): 1.7557
• Log P: 1.7557
• Molar Refractivity: 68.4939 cm^3
• Polarizability: 17.110294 Å^3
• Polar Surface Area: 76.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true