N-[(dichloro-1,3-thiazol-5-yl)methylidene]hydroxylamine

• ChemBase ID: 82583
• Molecular Formular: C4H2Cl2N2OS
• Molecular Mass: 197.04248
• Monoisotopic Mass: 195.92648905
• SMILES: n1c(sc(c1Cl)/C=N/O)Cl
• Canonical SMILES: O/N=C/c1sc(nc1Cl)Cl
• InChI: InChI=1S/C4H2Cl2N2OS/c5-3-2(1-7-9)10-4(6)8-3/h1,9H
• InChIKey: JSJDEBDHPLBYEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(dichloro-1,3-thiazol-5-yl)methylidene]hydroxylamine
• IUPAC Traditional name: N-[(dichloro-1,3-thiazol-5-yl)methylidene]hydroxylamine
• Synonyms: 2,4-dichloro-1,3-thiazole-5-carboxaldehyde oxime

Database IDs

• MDL Number: MFCD00098114
• PubChem SID: 162069702
• PubChem CID: 9582221

CALCULATED PROPERTIES

• Acid pKa: 5.3459005
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8424083
• LogD (pH = 7.4): 0.33589303
• Log P: 2.2246964
• Molar Refractivity: 42.3482 cm^3
• Polarizability: 15.599525 Å^3
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true