2-[4-(4,5-dihydro-1,3-thiazol-2-yl)phenoxy]-N'-hydroxyethanimidamide

• ChemBase ID: 73379
• Molecular Formular: C11H13N3O2S
• Molecular Mass: 251.30482
• Monoisotopic Mass: 251.07284767
• SMILES: N1=C(c2ccc(cc2)OC/C(=N/O)/N)SCC1
• Canonical SMILES: O/N=C(/COc1ccc(cc1)C1=NCCS1)\N
• InChI: InChI=1S/C11H13N3O2S/c12-10(14-15)7-16-9-3-1-8(2-4-9)11-13-5-6-17-11/h1-4,15H,5-7H2,(H2,12,14)
• InChIKey: XTOPDTAGTUIJTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4,5-dihydro-1,3-thiazol-2-yl)phenoxy]-N'-hydroxyethanimidamide
• IUPAC Traditional name: 2-[4-(4,5-dihydro-1,3-thiazol-2-yl)phenoxy]-N'-hydroxyethanimidamide
• Synonyms: 2-[4-(4,5-Dihydro-1,3-thiazol-2-yl)phenoxy]-N'-hydroxyethanimidamide; 2-[4-(4,5-Dihydro-1,3-thiazol-2-yl)phenoxy]acetamidoxime

Database IDs

• MDL Number: MFCD00208034
• PubChem SID: 162038299
• PubChem CID: 9580385

CALCULATED PROPERTIES

• Acid pKa: 9.010162
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.81166273
• LogD (pH = 7.4): 0.90447754
• Log P: 0.9164954
• Molar Refractivity: 67.8808 cm^3
• Polarizability: 25.85407 Å^3
• Polar Surface Area: 80.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 200-203°C

Safety Information

• Storage Warning: Irritant