6-chloroimidazo[2,1-b][1,3]thiazole-5-carbonitrile

• ChemBase ID: 268087
• Molecular Formular: C6H2ClN3S
• Molecular Mass: 183.61818
• Monoisotopic Mass: 182.96579576
• SMILES: n1c2n(c(c1Cl)C#N)ccs2
• Canonical SMILES: Clc1nc2n(c1C#N)ccs2
• InChI: InChI=1S/C6H2ClN3S/c7-5-4(3-8)10-1-2-11-6(10)9-5/h1-2H
• InChIKey: AZVXNMOQCHVDQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloroimidazo[2,1-b][1,3]thiazole-5-carbonitrile
• IUPAC Traditional name: 6-chloroimidazo[2,1-b][1,3]thiazole-5-carbonitrile
• Synonyms: 6-chloroimidazo[2,1-b][1,3]thiazole-5-carbonitrile

Database IDs

• MDL Number: MFCD00139631
• PubChem SID: 164323997
• PubChem CID: 333028

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3119991
• LogD (pH = 7.4): 1.312
• Log P: 1.312
• Molar Refractivity: 54.9776 cm^3
• Polarizability: 15.90611 Å^3
• Polar Surface Area: 41.09 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174 - 176°C
• Hydrophobicity(logP): 1.318

Product Information

• Purity: 95%