2-({5-nitroimidazo[2,1-b][1,3]thiazol-6-yl}oxy)phenol

• ChemBase ID: 239481
• Molecular Formular: C11H7N3O4S
• Molecular Mass: 277.25598
• Monoisotopic Mass: 277.01572672
• SMILES: c1(n2c(nc1Oc1c(O)cccc1)scc2)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1c(Oc2ccccc2O)nc2n1ccs2
• InChI: InChI=1S/C11H7N3O4S/c15-7-3-1-2-4-8(7)18-9-10(14(16)17)13-5-6-19-11(13)12-9/h1-6,15H
• InChIKey: QKFWAUNZZGJIHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({5-nitroimidazo[2,1-b][1,3]thiazol-6-yl}oxy)phenol
• IUPAC Traditional name: 2-({5-nitroimidazo[2,1-b][1,3]thiazol-6-yl}oxy)phenol
• Synonyms: 2-({5-nitroimidazo[2,1-b][1,3]thiazol-6-yl}oxy)phenol

Database IDs

• MDL Number: MFCD13159439
• PubChem SID: 164295391
• PubChem CID: 60870670

CALCULATED PROPERTIES

• Acid pKa: 8.282573
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.582886
• LogD (pH = 7.4): 2.530268
• Log P: 2.5836
• Molar Refractivity: 78.6256 cm^3
• Polarizability: 24.961067 Å^3
• Polar Surface Area: 92.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.163

Product Information

• Purity: 95%