(1E)-2-(1-methylimidazol-2-yl)sulfanyl-N-(3-morpholin-4-yloxadiazol-3-ium-5-yl)ethanimidate

C12H16N6O3S — CID 53294924

IUPAC(1E)-2-(1-methylimidazol-2-yl)sulfanyl-N-(3-morpholin-4-yloxadiazol-3-ium-5-yl)ethanimidate
SMILESCn1ccnc1SC/C([O-])=N\c1c[n+](N2CCOCC2)no1
InChIInChI=1S/C12H16N6O3S/c1-16-3-2-13-12(16)22-9-10(19)14-11-8-18(15-21-11)17-4-6-20-7-5-17/h2-3,8H,4-7,9H2,1H3
InChIKeyCYVVMACCTCVTDQ-UHFFFAOYSA-N
MW324.37 g/mol
LogP-1.15
Rot. Bonds5

About (1E)-2-(1-methylimidazol-2-yl)sulfanyl-N-(3-morpholin-4-yloxadiazol-3-ium-5-yl)ethanimidate

(1E)-2-(1-methylimidazol-2-yl)sulfanyl-N-(3-morpholin-4-yloxadiazol-3-ium-5-yl)ethanimidate (PubChem CID 53294924) has the molecular formula C12H16N6O3S and a molecular weight of 324.37 g/mol. Its IUPAC name is (1E)-2-(1-methylimidazol-2-yl)sulfanyl-N-(3-morpholin-4-yloxadiazol-3-ium-5-yl)ethanimidate.

Molecular Properties

Compound Name(1E)-2-(1-methylimidazol-2-yl)sulfanyl-N-(3-morpholin-4-yloxadiazol-3-ium-5-yl)ethanimidate
PubChem CID53294924
Molecular FormulaC12H16N6O3S
Molecular Weight324.37 g/mol
Exact Mass324.10
IUPAC Name(1E)-2-(1-methylimidazol-2-yl)sulfanyl-N-(3-morpholin-4-yloxadiazol-3-ium-5-yl)ethanimidate
SMILESCn1ccnc1SC/C([O-])=N\c1c[n+](N2CCOCC2)no1
InChIInChI=1S/C12H16N6O3S/c1-16-3-2-13-12(16)22-9-10(19)14-11-8-18(15-21-11)17-4-6-20-7-5-17/h2-3,8H,4-7,9H2,1H3
InChIKeyCYVVMACCTCVTDQ-UHFFFAOYSA-N
XLogP-1.15
TPSA95.62 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 5-1.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-morpholin-4-yloxadiazol-3-ium-5-yl)ethanimidate?
The IUPAC name of (1E)-2-(1-methylimidazol-2-yl)sulfanyl-N-(3-morpholin-4-yloxadiazol-3-ium-5-yl)ethanimidate (CID 53294924) is (1E)-2-(1-methylimidazol-2-yl)sulfanyl-N-(3-morpholin-4-yloxadiazol-3-ium-5-yl)ethanimidate.
What is the SMILES notation for (1E)-2-(1-methylimidazol-2-yl)sulfanyl-N-(3-morpholin-4-yloxadiazol-3-ium-5-yl)ethanimidate?
The canonical SMILES for (1E)-2-(1-methylimidazol-2-yl)sulfanyl-N-(3-morpholin-4-yloxadiazol-3-ium-5-yl)ethanimidate is Cn1ccnc1SC/C([O-])=N\c1c[n+](N2CCOCC2)no1.
What is the InChIKey of (1E)-2-(1-methylimidazol-2-yl)sulfanyl-N-(3-morpholin-4-yloxadiazol-3-ium-5-yl)ethanimidate?
The InChIKey is CYVVMACCTCVTDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6O3S/c1-16-3-2-13-12(16)22-9-10(19)14-11-8-18(15-21-11)17-4-6-20-7-5-17/h2-3,8H,4-7,9H2,1H3.
What are the key properties of (1E)-2-(1-methylimidazol-2-yl)sulfanyl-N-(3-morpholin-4-yloxadiazol-3-ium-5-yl)ethanimidate?
(1E)-2-(1-methylimidazol-2-yl)sulfanyl-N-(3-morpholin-4-yloxadiazol-3-ium-5-yl)ethanimidate has a molecular weight of 324.37 g/mol, XLogP of -1.15, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-2-(1-methylimidazol-2-yl)sulfanyl-N-(3-morpholin-4-yloxadiazol-3-ium-5-yl)ethanimidate is sourced from PubChem (CID 53294924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).