(E)-N'-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)ethenimidamide

• ChemBase ID: 259219
• Molecular Formular: C6H9N3OS
• Molecular Mass: 171.22016
• Monoisotopic Mass: 171.04663292
• SMILES: n1c(C/C(=N\O)/N)csc1C
• Canonical SMILES: Cc1nc(cs1)C/C(=N\O)/N
• InChI: InChI=1S/C6H9N3OS/c1-4-8-5(3-11-4)2-6(7)9-10/h3,10H,2H2,1H3,(H2,7,9)
• InChIKey: CBJSFKRUIVTFJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N'-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)ethenimidamide
• IUPAC Traditional name: (E)-N'-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)ethenimidamide
• Synonyms: N'-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)ethanimidamide

Database IDs

• MDL Number: MFCD09040677
• PubChem SID: 164315129
• PubChem CID: 45791403

CALCULATED PROPERTIES

• Acid pKa: 10.413786
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.02215233
• LogD (pH = 7.4): 0.037047733
• Log P: 0.03840578
• Molar Refractivity: 42.4087 cm^3
• Polarizability: 16.178766 Å^3
• Polar Surface Area: 71.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 0.2

Product Information

• Purity: 95%