6-chloro-2-methylimidazo[2,1-b][1,3,4]thiadiazole

• ChemBase ID: 85194
• Molecular Formular: C5H4ClN3S
• Molecular Mass: 173.62336
• Monoisotopic Mass: 172.98144582
• SMILES: n12c(nc(c1)Cl)sc(n2)C
• Canonical SMILES: Clc1cn2c(n1)sc(n2)C
• InChI: InChI=1S/C5H4ClN3S/c1-3-8-9-2-4(6)7-5(9)10-3/h2H,1H3
• InChIKey: BWXNNMPUFJNWOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00704268
• PubChem SID: 162072310
• PubChem CID: 570967

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8593764
• LogD (pH = 7.4): 1.8593997
• Log P: 1.8594
• Molar Refractivity: 61.9159 cm^3
• Polarizability: 14.95578 Å^3
• Polar Surface Area: 30.19 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true