5-(chloromethyl)-6-methylimidazo[2,1-b][1,3]thiazole

• ChemBase ID: 117498
• Molecular Formular: C7H7ClN2S
• Molecular Mass: 186.66188
• Monoisotopic Mass: 186.00184691
• SMILES: c12n(c(c(n1)C)CCl)ccs2
• Canonical SMILES: Cc1nc2n(c1CCl)ccs2
• InChI: InChI=1S/C7H7ClN2S/c1-5-6(4-8)10-2-3-11-7(10)9-5/h2-3H,4H2,1H3
• InChIKey: MILSXGFDRFWACP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chloromethyl)-6-methylimidazo[2,1-b][1,3]thiazole
• IUPAC Traditional name: 5-(chloromethyl)-6-methylimidazo[2,1-b][1,3]thiazole
• Synonyms: 5-(chloromethyl)-6-methylimidazo[2,1-b][1,3]thiazole hydrochloride

Database IDs

• MDL Number: MFCD16653170
• PubChem SID: 162102483
• PubChem CID: 10750069

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.3735422
• LogD (pH = 7.4): 1.3900849
• Log P: 1.3903
• Molar Refractivity: 57.8483 cm^3
• Polarizability: 17.461813 Å^3
• Polar Surface Area: 17.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.168

Product Information

• Purity: 95+%
• Salt Data: HCl