(1E)-2-(1-methylimidazol-2-yl)sulfanyl-N-(3-propan-2-yloxadiazol-3-ium-5-yl)ethanimidate

C11H15N5O2S — CID 53277484

IUPAC(1E)-2-(1-methylimidazol-2-yl)sulfanyl-N-(3-propan-2-yloxadiazol-3-ium-5-yl)ethanimidate
SMILESCC(C)[n+]1cc(/N=C(/[O-])CSc2nccn2C)on1
InChIInChI=1S/C11H15N5O2S/c1-8(2)16-6-10(18-14-16)13-9(17)7-19-11-12-4-5-15(11)3/h4-6,8H,7H2,1-3H3
InChIKeyAFJUQFUZMYVJEA-UHFFFAOYSA-N
MW281.34 g/mol
LogP0.46
Rot. Bonds5

About (1E)-2-(1-methylimidazol-2-yl)sulfanyl-N-(3-propan-2-yloxadiazol-3-ium-5-yl)ethanimidate

(1E)-2-(1-methylimidazol-2-yl)sulfanyl-N-(3-propan-2-yloxadiazol-3-ium-5-yl)ethanimidate (PubChem CID 53277484) has the molecular formula C11H15N5O2S and a molecular weight of 281.34 g/mol. Its IUPAC name is (1E)-2-(1-methylimidazol-2-yl)sulfanyl-N-(3-propan-2-yloxadiazol-3-ium-5-yl)ethanimidate.

Molecular Properties

Compound Name(1E)-2-(1-methylimidazol-2-yl)sulfanyl-N-(3-propan-2-yloxadiazol-3-ium-5-yl)ethanimidate
PubChem CID53277484
Molecular FormulaC11H15N5O2S
Molecular Weight281.34 g/mol
Exact Mass281.09
IUPAC Name(1E)-2-(1-methylimidazol-2-yl)sulfanyl-N-(3-propan-2-yloxadiazol-3-ium-5-yl)ethanimidate
SMILESCC(C)[n+]1cc(/N=C(/[O-])CSc2nccn2C)on1
InChIInChI=1S/C11H15N5O2S/c1-8(2)16-6-10(18-14-16)13-9(17)7-19-11-12-4-5-15(11)3/h4-6,8H,7H2,1-3H3
InChIKeyAFJUQFUZMYVJEA-UHFFFAOYSA-N
XLogP0.46
TPSA83.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 50.46
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)-2-(1-methylimidazol-2-yl)sulfanyl-N-(3-propan-2-yloxadiazol-3-ium-5-yl)ethanimidate?
The IUPAC name of (1E)-2-(1-methylimidazol-2-yl)sulfanyl-N-(3-propan-2-yloxadiazol-3-ium-5-yl)ethanimidate (CID 53277484) is (1E)-2-(1-methylimidazol-2-yl)sulfanyl-N-(3-propan-2-yloxadiazol-3-ium-5-yl)ethanimidate.
What is the SMILES notation for (1E)-2-(1-methylimidazol-2-yl)sulfanyl-N-(3-propan-2-yloxadiazol-3-ium-5-yl)ethanimidate?
The canonical SMILES for (1E)-2-(1-methylimidazol-2-yl)sulfanyl-N-(3-propan-2-yloxadiazol-3-ium-5-yl)ethanimidate is CC(C)[n+]1cc(/N=C(/[O-])CSc2nccn2C)on1.
What is the InChIKey of (1E)-2-(1-methylimidazol-2-yl)sulfanyl-N-(3-propan-2-yloxadiazol-3-ium-5-yl)ethanimidate?
The InChIKey is AFJUQFUZMYVJEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5O2S/c1-8(2)16-6-10(18-14-16)13-9(17)7-19-11-12-4-5-15(11)3/h4-6,8H,7H2,1-3H3.
What are the key properties of (1E)-2-(1-methylimidazol-2-yl)sulfanyl-N-(3-propan-2-yloxadiazol-3-ium-5-yl)ethanimidate?
(1E)-2-(1-methylimidazol-2-yl)sulfanyl-N-(3-propan-2-yloxadiazol-3-ium-5-yl)ethanimidate has a molecular weight of 281.34 g/mol, XLogP of 0.46, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-2-(1-methylimidazol-2-yl)sulfanyl-N-(3-propan-2-yloxadiazol-3-ium-5-yl)ethanimidate is sourced from PubChem (CID 53277484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).