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

C9H11N5O2S — CID 53294286

IUPAC(1E)-2-(1-methylimidazol-2-yl)sulfanyl-N-(3-methyloxadiazol-3-ium-5-yl)ethanimidate
SMILESCn1ccnc1SC/C([O-])=N\c1c[n+](C)no1
InChIInChI=1S/C9H11N5O2S/c1-13-4-3-10-9(13)17-6-7(15)11-8-5-14(2)12-16-8/h3-5H,6H2,1-2H3
InChIKeySBTUQWPYZWWTJG-UHFFFAOYSA-N
MW253.29 g/mol
LogP-0.58
Rot. Bonds4

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

(1E)-2-(1-methylimidazol-2-yl)sulfanyl-N-(3-methyloxadiazol-3-ium-5-yl)ethanimidate (PubChem CID 53294286) has the molecular formula C9H11N5O2S and a molecular weight of 253.29 g/mol. Its IUPAC name is (1E)-2-(1-methylimidazol-2-yl)sulfanyl-N-(3-methyloxadiazol-3-ium-5-yl)ethanimidate.

Molecular Properties

Compound Name(1E)-2-(1-methylimidazol-2-yl)sulfanyl-N-(3-methyloxadiazol-3-ium-5-yl)ethanimidate
PubChem CID53294286
Molecular FormulaC9H11N5O2S
Molecular Weight253.29 g/mol
Exact Mass253.06
IUPAC Name(1E)-2-(1-methylimidazol-2-yl)sulfanyl-N-(3-methyloxadiazol-3-ium-5-yl)ethanimidate
SMILESCn1ccnc1SC/C([O-])=N\c1c[n+](C)no1
InChIInChI=1S/C9H11N5O2S/c1-13-4-3-10-9(13)17-6-7(15)11-8-5-14(2)12-16-8/h3-5H,6H2,1-2H3
InChIKeySBTUQWPYZWWTJG-UHFFFAOYSA-N
XLogP-0.58
TPSA83.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.29
LogP ≤ 5-0.58
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-methyloxadiazol-3-ium-5-yl)ethanimidate?
The IUPAC name of (1E)-2-(1-methylimidazol-2-yl)sulfanyl-N-(3-methyloxadiazol-3-ium-5-yl)ethanimidate (CID 53294286) is (1E)-2-(1-methylimidazol-2-yl)sulfanyl-N-(3-methyloxadiazol-3-ium-5-yl)ethanimidate.
What is the SMILES notation for (1E)-2-(1-methylimidazol-2-yl)sulfanyl-N-(3-methyloxadiazol-3-ium-5-yl)ethanimidate?
The canonical SMILES for (1E)-2-(1-methylimidazol-2-yl)sulfanyl-N-(3-methyloxadiazol-3-ium-5-yl)ethanimidate is Cn1ccnc1SC/C([O-])=N\c1c[n+](C)no1.
What is the InChIKey of (1E)-2-(1-methylimidazol-2-yl)sulfanyl-N-(3-methyloxadiazol-3-ium-5-yl)ethanimidate?
The InChIKey is SBTUQWPYZWWTJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5O2S/c1-13-4-3-10-9(13)17-6-7(15)11-8-5-14(2)12-16-8/h3-5H,6H2,1-2H3.
What are the key properties of (1E)-2-(1-methylimidazol-2-yl)sulfanyl-N-(3-methyloxadiazol-3-ium-5-yl)ethanimidate?
(1E)-2-(1-methylimidazol-2-yl)sulfanyl-N-(3-methyloxadiazol-3-ium-5-yl)ethanimidate has a molecular weight of 253.29 g/mol, XLogP of -0.58, 4 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-methyloxadiazol-3-ium-5-yl)ethanimidate is sourced from PubChem (CID 53294286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).