(Z)-N'-hydroxy-5-({[3-(3-methyl-1,2-oxazol-5-yl)propyl]sulfanyl}methyl)thiophene-2-carboximidamide

• ChemBase ID: 116524
• Molecular Formular: C13H17N3O2S2
• Molecular Mass: 311.42298
• Monoisotopic Mass: 311.0762188
• SMILES: c1(sc(cc1)CSCCCc1onc(c1)C)/C(=N/O)/N
• Canonical SMILES: O/N=C(/c1ccc(s1)CSCCCc1onc(c1)C)\N
• InChI: InChI=1S/C13H17N3O2S2/c1-9-7-10(18-16-9)3-2-6-19-8-11-4-5-12(20-11)13(14)15-17/h4-5,7,17H,2-3,6,8H2,1H3,(H2,14,15)
• InChIKey: MAEGOZUKUYPEPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-N'-hydroxy-5-({[3-(3-methyl-1,2-oxazol-5-yl)propyl]sulfanyl}methyl)thiophene-2-carboximidamide
• IUPAC Traditional name: N'-hydroxy-5-({[3-(3-methyl-1,2-oxazol-5-yl)propyl]sulfanyl}methyl)thiophene-2-carboximidamide
• Synonyms: N'-hydroxy-5-({[3-(3-methylisoxazol-5-yl)propyl]thio}methyl)thiophene-2-carboximidamide

Database IDs

• MDL Number: MFCD16631741
• PubChem SID: 162101774
• PubChem CID: 45496490

CALCULATED PROPERTIES

• Acid pKa: 10.304131
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4203393
• LogD (pH = 7.4): 2.4202712
• Log P: 2.4208164
• Molar Refractivity: 83.4865 cm^3
• Polarizability: 31.117805 Å^3
• Polar Surface Area: 84.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.821

Product Information

• Purity: 94%