(1E)-N-(3-ethyloxadiazol-3-ium-5-yl)-2-(1-methylimidazol-2-yl)sulfanylethanimidate

C10H13N5O2S — CID 53277476

IUPAC(1E)-N-(3-ethyloxadiazol-3-ium-5-yl)-2-(1-methylimidazol-2-yl)sulfanylethanimidate
SMILESCC[n+]1cc(/N=C(/[O-])CSc2nccn2C)on1
InChIInChI=1S/C10H13N5O2S/c1-3-15-6-9(17-13-15)12-8(16)7-18-10-11-4-5-14(10)2/h4-6H,3,7H2,1-2H3
InChIKeyDBEVHULAEQPBKF-UHFFFAOYSA-N
MW267.31 g/mol
LogP-0.10
Rot. Bonds5

About (1E)-N-(3-ethyloxadiazol-3-ium-5-yl)-2-(1-methylimidazol-2-yl)sulfanylethanimidate

(1E)-N-(3-ethyloxadiazol-3-ium-5-yl)-2-(1-methylimidazol-2-yl)sulfanylethanimidate (PubChem CID 53277476) has the molecular formula C10H13N5O2S and a molecular weight of 267.31 g/mol. Its IUPAC name is (1E)-N-(3-ethyloxadiazol-3-ium-5-yl)-2-(1-methylimidazol-2-yl)sulfanylethanimidate.

Molecular Properties

Compound Name(1E)-N-(3-ethyloxadiazol-3-ium-5-yl)-2-(1-methylimidazol-2-yl)sulfanylethanimidate
PubChem CID53277476
Molecular FormulaC10H13N5O2S
Molecular Weight267.31 g/mol
Exact Mass267.08
IUPAC Name(1E)-N-(3-ethyloxadiazol-3-ium-5-yl)-2-(1-methylimidazol-2-yl)sulfanylethanimidate
SMILESCC[n+]1cc(/N=C(/[O-])CSc2nccn2C)on1
InChIInChI=1S/C10H13N5O2S/c1-3-15-6-9(17-13-15)12-8(16)7-18-10-11-4-5-14(10)2/h4-6H,3,7H2,1-2H3
InChIKeyDBEVHULAEQPBKF-UHFFFAOYSA-N
XLogP-0.10
TPSA83.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 5-0.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-ethyloxadiazol-3-ium-5-yl)-2-(1-methylimidazol-2-yl)sulfanylethanimidate?
The IUPAC name of (1E)-N-(3-ethyloxadiazol-3-ium-5-yl)-2-(1-methylimidazol-2-yl)sulfanylethanimidate (CID 53277476) is (1E)-N-(3-ethyloxadiazol-3-ium-5-yl)-2-(1-methylimidazol-2-yl)sulfanylethanimidate.
What is the SMILES notation for (1E)-N-(3-ethyloxadiazol-3-ium-5-yl)-2-(1-methylimidazol-2-yl)sulfanylethanimidate?
The canonical SMILES for (1E)-N-(3-ethyloxadiazol-3-ium-5-yl)-2-(1-methylimidazol-2-yl)sulfanylethanimidate is CC[n+]1cc(/N=C(/[O-])CSc2nccn2C)on1.
What is the InChIKey of (1E)-N-(3-ethyloxadiazol-3-ium-5-yl)-2-(1-methylimidazol-2-yl)sulfanylethanimidate?
The InChIKey is DBEVHULAEQPBKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5O2S/c1-3-15-6-9(17-13-15)12-8(16)7-18-10-11-4-5-14(10)2/h4-6H,3,7H2,1-2H3.
What are the key properties of (1E)-N-(3-ethyloxadiazol-3-ium-5-yl)-2-(1-methylimidazol-2-yl)sulfanylethanimidate?
(1E)-N-(3-ethyloxadiazol-3-ium-5-yl)-2-(1-methylimidazol-2-yl)sulfanylethanimidate has a molecular weight of 267.31 g/mol, XLogP of -0.10, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-N-(3-ethyloxadiazol-3-ium-5-yl)-2-(1-methylimidazol-2-yl)sulfanylethanimidate is sourced from PubChem (CID 53277476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).