(E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N'-hydroxyethenimidamide

• ChemBase ID: 40118
• Molecular Formular: C11H10ClN3OS
• Molecular Mass: 267.7346
• Monoisotopic Mass: 267.02331064
• SMILES: n1c(scc1c1ccc(cc1)Cl)C/C(=N\O)/N
• Canonical SMILES: O/N=C(\Cc1scc(n1)c1ccc(cc1)Cl)/N
• InChI: InChI=1S/C11H10ClN3OS/c12-8-3-1-7(2-4-8)9-6-17-11(14-9)5-10(13)15-16/h1-4,6,16H,5H2,(H2,13,15)
• InChIKey: QDDAHCAXRXTOCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N'-hydroxyethenimidamide
• IUPAC Traditional name: (E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N'-hydroxyethenimidamide
• Synonyms: 2-[4-(4-Chlorophenyl)-1,3-thiazol-2-yl]-N'-hydroxyethanimidamide

Database IDs

• MDL Number: MFCD03791153
• PubChem SID: 162044881
• PubChem CID: 5713585

CALCULATED PROPERTIES

• Acid pKa: 10.368134
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5155816
• LogD (pH = 7.4): 2.5432494
• Log P: 2.544156
• Molar Refractivity: 67.3862 cm^3
• Polarizability: 27.164215 Å^3
• Polar Surface Area: 71.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150 - 152 °C; 150-152°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%