(6S)-6-(4-nitrophenyl)-2H,3H,5H,6H-imidazo[2,1-b][1,3]thiazole

• ChemBase ID: 175250
• Molecular Formular: C11H11N3O2S
• Molecular Mass: 249.28894
• Monoisotopic Mass: 249.05719761
• SMILES: S1CCN2C1=N[C@H](C2)c1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)[C@H]1CN2C(=N1)SCC2
• InChI: InChI=1S/C11H11N3O2S/c15-14(16)9-3-1-8(2-4-9)10-7-13-5-6-17-11(13)12-10/h1-4,10H,5-7H2/t10-/m1/s1
• InChIKey: LPIVDKLFFJWWBT-SNVBAGLBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6S)-6-(4-nitrophenyl)-2H,3H,5H,6H-imidazo[2,1-b][1,3]thiazole
• IUPAC Traditional name: (6S)-6-(4-nitrophenyl)-2H,3H,5H,6H-imidazo[2,1-b][1,3]thiazole
• Synonyms: (S)-2,3,5,6-Tetrahydro-6-(4-nitrophenyl)imidazo[2,1-b]thiazole; p-Nitrolevamisole; 4-Nitro Levamisole

Database IDs

• CAS Number: 76497-81-9
• PubChem SID: 164231160
• PubChem CID: 71751063

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8558469
• LogD (pH = 7.4): 2.1602044
• Log P: 2.298211
• Molar Refractivity: 67.4031 cm^3
• Polarizability: 24.913204 Å^3
• Polar Surface Area: 61.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

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

DETAILS

Toronto Research Chemicals - N496400

A Levamisole derivative

REFERENCES

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