(Z)-2-(1,3-benzothiazol-2-yl)-N'-hydroxyethenimidamide

• ChemBase ID: 256785
• Molecular Formular: C9H9N3OS
• Molecular Mass: 207.25226
• Monoisotopic Mass: 207.04663292
• SMILES: c1(nc2c(s1)cccc2)C/C(=N/O)/N
• Canonical SMILES: O/N=C(/Cc1nc2c(s1)cccc2)\N
• InChI: InChI=1S/C9H9N3OS/c10-8(12-13)5-9-11-6-3-1-2-4-7(6)14-9/h1-4,13H,5H2,(H2,10,12)
• InChIKey: YKIOTVXPLPMYSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-2-(1,3-benzothiazol-2-yl)-N'-hydroxyethenimidamide
• IUPAC Traditional name: (Z)-2-(1,3-benzothiazol-2-yl)-N'-hydroxyethenimidamide
• Synonyms: 2-(1,3-benzothiazol-2-yl)-N'-hydroxyethanimidamide

Database IDs

• MDL Number: MFCD04110178
• PubChem SID: 164312695
• PubChem CID: 9583641

CALCULATED PROPERTIES

• Acid pKa: 10.451083
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3608484
• LogD (pH = 7.4): 1.387672
• Log P: 1.3884687
• Molar Refractivity: 53.6795 cm^3
• Polarizability: 21.859442 Å^3
• Polar Surface Area: 71.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 1.295

Product Information

• Purity: 95%