N-({6-chloroimidazo[2,1-b][1,3]thiazol-5-yl}methylidene)hydroxylamine

• ChemBase ID: 86640
• Molecular Formular: C6H4ClN3OS
• Molecular Mass: 201.63346
• Monoisotopic Mass: 200.97636044
• SMILES: n1c2n(ccs2)c(c1Cl)/C=N/O
• Canonical SMILES: O/N=C/c1c(Cl)nc2n1ccs2
• InChI: InChI=1S/C6H4ClN3OS/c7-5-4(3-8-11)10-1-2-12-6(10)9-5/h1-3,11H
• InChIKey: DXQFSANBUYDTFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({6-chloroimidazo[2,1-b][1,3]thiazol-5-yl}methylidene)hydroxylamine
• IUPAC Traditional name: N-({6-chloroimidazo[2,1-b][1,3]thiazol-5-yl}methylidene)hydroxylamine
• Synonyms: 6-chloroimidazo[2,1-b][1,3]thiazole-5-carboxaldehyde oxime

Database IDs

• MDL Number: MFCD00139186
• PubChem SID: 162073756
• PubChem CID: 9555500

CALCULATED PROPERTIES

• Acid pKa: 8.399509
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1332333
• LogD (pH = 7.4): 1.0925974
• Log P: 1.1338
• Molar Refractivity: 59.6617 cm^3
• Polarizability: 17.354685 Å^3
• Polar Surface Area: 49.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true