ethyl (2E)-2-hydroxyimino-3-(1H-imidazol-2-ylsulfanyl)propanoate

C8H11N3O3S — CID 59068772

IUPACethyl (2E)-2-hydroxyimino-3-(1H-imidazol-2-ylsulfanyl)propanoate
SMILESCCOC(=O)/C(CSc1ncc[nH]1)=N\O
InChIInChI=1S/C8H11N3O3S/c1-2-14-7(12)6(11-13)5-15-8-9-3-4-10-8/h3-4,13H,2,5H2,1H3,(H,9,10)/b11-6-
InChIKeyILLKUGZBKRFIIZ-WDZFZDKYSA-N
MW229.26 g/mol
LogP0.90
Rot. Bonds5

About ethyl (2E)-2-hydroxyimino-3-(1H-imidazol-2-ylsulfanyl)propanoate

ethyl (2E)-2-hydroxyimino-3-(1H-imidazol-2-ylsulfanyl)propanoate (PubChem CID 59068772) has the molecular formula C8H11N3O3S and a molecular weight of 229.26 g/mol. Its IUPAC name is ethyl (2E)-2-hydroxyimino-3-(1H-imidazol-2-ylsulfanyl)propanoate.

Molecular Properties

Compound Nameethyl (2E)-2-hydroxyimino-3-(1H-imidazol-2-ylsulfanyl)propanoate
PubChem CID59068772
Molecular FormulaC8H11N3O3S
Molecular Weight229.26 g/mol
Exact Mass229.05
IUPAC Nameethyl (2E)-2-hydroxyimino-3-(1H-imidazol-2-ylsulfanyl)propanoate
SMILESCCOC(=O)/C(CSc1ncc[nH]1)=N\O
InChIInChI=1S/C8H11N3O3S/c1-2-14-7(12)6(11-13)5-15-8-9-3-4-10-8/h3-4,13H,2,5H2,1H3,(H,9,10)/b11-6-
InChIKeyILLKUGZBKRFIIZ-WDZFZDKYSA-N
XLogP0.90
TPSA87.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.26
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-hydroxyimino-3-(1H-imidazol-2-ylsulfanyl)propanoate?
The IUPAC name of ethyl (2E)-2-hydroxyimino-3-(1H-imidazol-2-ylsulfanyl)propanoate (CID 59068772) is ethyl (2E)-2-hydroxyimino-3-(1H-imidazol-2-ylsulfanyl)propanoate.
What is the SMILES notation for ethyl (2E)-2-hydroxyimino-3-(1H-imidazol-2-ylsulfanyl)propanoate?
The canonical SMILES for ethyl (2E)-2-hydroxyimino-3-(1H-imidazol-2-ylsulfanyl)propanoate is CCOC(=O)/C(CSc1ncc[nH]1)=N\O.
What is the InChIKey of ethyl (2E)-2-hydroxyimino-3-(1H-imidazol-2-ylsulfanyl)propanoate?
The InChIKey is ILLKUGZBKRFIIZ-WDZFZDKYSA-N. The full InChI is InChI=1S/C8H11N3O3S/c1-2-14-7(12)6(11-13)5-15-8-9-3-4-10-8/h3-4,13H,2,5H2,1H3,(H,9,10)/b11-6-.
What are the key properties of ethyl (2E)-2-hydroxyimino-3-(1H-imidazol-2-ylsulfanyl)propanoate?
ethyl (2E)-2-hydroxyimino-3-(1H-imidazol-2-ylsulfanyl)propanoate has a molecular weight of 229.26 g/mol, XLogP of 0.90, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-hydroxyimino-3-(1H-imidazol-2-ylsulfanyl)propanoate is sourced from PubChem (CID 59068772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).