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

• ChemBase ID: 272549
• Molecular Formular: C11H7N3O2S
• Molecular Mass: 245.25718
• Monoisotopic Mass: 245.02589748
• SMILES: c12nc(cn1ccs2)c1ccc([N+](=O)[O-])cc1
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)c1cn2c(n1)scc2
• InChI: InChI=1S/C11H7N3O2S/c15-14(16)9-3-1-8(2-4-9)10-7-13-5-6-17-11(13)12-10/h1-7H
• InChIKey: JLETUFGLJXMETA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-nitrophenyl)imidazo[2,1-b][1,3]thiazole
• IUPAC Traditional name: 6-(4-nitrophenyl)imidazo[2,1-b][1,3]thiazole
• Synonyms: 6-(4-nitrophenyl)imidazo[2,1-b][1,3]thiazole

Database IDs

• MDL Number: MFCD00113357
• PubChem SID: 164328459
• PubChem CID: 314311

CALCULATED PROPERTIES

• LogD (pH = 7.4): 2.881139
• Log P: 2.8812
• Molar Refractivity: 75.6013 cm^3
• Polarizability: 24.7899 Å^3
• Polar Surface Area: 63.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8763888

PROPERTIES

Physical Property

• Melting Point: 284 - 286°C
• Hydrophobicity(logP): 3.009

Product Information

• Purity: 95%