(1E)-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]-2-(1-methylimidazol-2-yl)sulfanylethanimidate

C11H15N5O3S — CID 53295880

IUPAC(1E)-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]-2-(1-methylimidazol-2-yl)sulfanylethanimidate
SMILESCOCC[n+]1cc(/N=C(/[O-])CSc2nccn2C)on1
InChIInChI=1S/C11H15N5O3S/c1-15-4-3-12-11(15)20-8-9(17)13-10-7-16(14-19-10)5-6-18-2/h3-4,7H,5-6,8H2,1-2H3
InChIKeyGKPJZELZLICVSU-UHFFFAOYSA-N
MW297.34 g/mol
LogP-0.48
Rot. Bonds7

About (1E)-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]-2-(1-methylimidazol-2-yl)sulfanylethanimidate

(1E)-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]-2-(1-methylimidazol-2-yl)sulfanylethanimidate (PubChem CID 53295880) has the molecular formula C11H15N5O3S and a molecular weight of 297.34 g/mol. Its IUPAC name is (1E)-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]-2-(1-methylimidazol-2-yl)sulfanylethanimidate.

Molecular Properties

Compound Name(1E)-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]-2-(1-methylimidazol-2-yl)sulfanylethanimidate
PubChem CID53295880
Molecular FormulaC11H15N5O3S
Molecular Weight297.34 g/mol
Exact Mass297.09
IUPAC Name(1E)-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]-2-(1-methylimidazol-2-yl)sulfanylethanimidate
SMILESCOCC[n+]1cc(/N=C(/[O-])CSc2nccn2C)on1
InChIInChI=1S/C11H15N5O3S/c1-15-4-3-12-11(15)20-8-9(17)13-10-7-16(14-19-10)5-6-18-2/h3-4,7H,5-6,8H2,1-2H3
InChIKeyGKPJZELZLICVSU-UHFFFAOYSA-N
XLogP-0.48
TPSA92.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 5-0.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1E)-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]-2-(1-methylimidazol-2-yl)sulfanylethanimidate?
The IUPAC name of (1E)-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]-2-(1-methylimidazol-2-yl)sulfanylethanimidate (CID 53295880) is (1E)-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]-2-(1-methylimidazol-2-yl)sulfanylethanimidate.
What is the SMILES notation for (1E)-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]-2-(1-methylimidazol-2-yl)sulfanylethanimidate?
The canonical SMILES for (1E)-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]-2-(1-methylimidazol-2-yl)sulfanylethanimidate is COCC[n+]1cc(/N=C(/[O-])CSc2nccn2C)on1.
What is the InChIKey of (1E)-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]-2-(1-methylimidazol-2-yl)sulfanylethanimidate?
The InChIKey is GKPJZELZLICVSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5O3S/c1-15-4-3-12-11(15)20-8-9(17)13-10-7-16(14-19-10)5-6-18-2/h3-4,7H,5-6,8H2,1-2H3.
What are the key properties of (1E)-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]-2-(1-methylimidazol-2-yl)sulfanylethanimidate?
(1E)-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]-2-(1-methylimidazol-2-yl)sulfanylethanimidate has a molecular weight of 297.34 g/mol, XLogP of -0.48, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-N-[3-(2-methoxyethyl)oxadiazol-3-ium-5-yl]-2-(1-methylimidazol-2-yl)sulfanylethanimidate is sourced from PubChem (CID 53295880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).