4-[(6S)-2H,3H,5H,6H-imidazo[2,1-b][1,3]thiazol-6-yl]aniline

• ChemBase ID: 160217
• Molecular Formular: C11H13N3S
• Molecular Mass: 219.30602
• Monoisotopic Mass: 219.08301843
• SMILES: S1CCN2C1=N[C@H](C2)c1ccc(cc1)N
• Canonical SMILES: Nc1ccc(cc1)[C@H]1CN2C(=N1)SCC2
• InChI: InChI=1S/C11H13N3S/c12-9-3-1-8(2-4-9)10-7-14-5-6-15-11(14)13-10/h1-4,10H,5-7,12H2/t10-/m1/s1
• InChIKey: UTPPGYXTOFTCDF-SNVBAGLBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(6S)-2H,3H,5H,6H-imidazo[2,1-b][1,3]thiazol-6-yl]aniline
• IUPAC Traditional name: 4-[(6S)-2H,3H,5H,6H-imidazo[2,1-b][1,3]thiazol-6-yl]aniline
• Synonyms: (S)-4-(2,3,5,6-Tetrahydroimidazo[2,1-b]thiazol-6-yl)-benzenamine; 4-Amino Levamisole

Database IDs

• CAS Number: 76497-82-0
• PubChem SID: 162254352
• PubChem CID: 71313286

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.06363034
• LogD (pH = 7.4): 1.390989
• Log P: 1.5293009
• Molar Refractivity: 64.7788 cm^3
• Polarizability: 24.162813 Å^3
• Polar Surface Area: 41.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; DMSO; Methanol
• Apperance: Brown Oil

DETAILS

Toronto Research Chemicals - A611775

A Levamisole derivative

REFERENCES

• Lewis, J., et al.: Mol. Pharmacol., 31, 185 (1987)