(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(N-hydroxyimino)acetic acid

• ChemBase ID: 289493
• Molecular Formular: C5H5N3O3S
• Molecular Mass: 187.1765
• Monoisotopic Mass: 187.00516204
• SMILES: O=C(O)/C(=N\O)/c1csc(N)n1
• Canonical SMILES: O/N=C(/c1csc(n1)N)\C(=O)O
• InChI: InChI=1S/C5H5N3O3S/c6-5-7-2(1-12-5)3(8-11)4(9)10/h1,11H,(H2,6,7)(H,9,10)/b8-3-
• InChIKey: URGSBEYHHRKMJL-BAQGIRSFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(N-hydroxyimino)acetic acid
• IUPAC Traditional name: (2Z)-(2-amino-1,3-thiazol-4-yl)(N-hydroxyimino)acetic acid
• Synonyms: (Z)-2-(2-Aminothiazol-4-yl)-2-(hydroxyimino)acetic acid

Database IDs

• CAS Number: 66338-96-3
• MDL Number: MFCD00062754
• PubChem SID: 180675024
• PubChem CID: 6399474

CALCULATED PROPERTIES

• Acid pKa: -0.71728826
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.3959672
• LogD (pH = 7.4): -3.115501
• Log P: -2.275584
• Molar Refractivity: 41.0875 cm^3
• Polarizability: 15.154506 Å^3
• Polar Surface Area: 108.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%