N-methylsulfonyl-2-[4-(1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]ethanimidate

C10H10N4O3S2 — CID 165011337

IUPACN-methylsulfonyl-2-[4-(1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]ethanimidate
SMILESCS(=O)(=O)N=C([O-])C[n+]1ccc(-c2ncns2)cc1
InChIInChI=1S/C10H10N4O3S2/c1-19(16,17)13-9(15)6-14-4-2-8(3-5-14)10-11-7-12-18-10/h2-5,7H,6H2,1H3
InChIKeyJTHHWFGOQXRJOT-UHFFFAOYSA-N
MW298.35 g/mol
LogP-0.79
Rot. Bonds4

About N-methylsulfonyl-2-[4-(1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]ethanimidate

N-methylsulfonyl-2-[4-(1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]ethanimidate (PubChem CID 165011337) has the molecular formula C10H10N4O3S2 and a molecular weight of 298.35 g/mol. Its IUPAC name is N-methylsulfonyl-2-[4-(1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]ethanimidate.

Molecular Properties

Compound NameN-methylsulfonyl-2-[4-(1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]ethanimidate
PubChem CID165011337
Molecular FormulaC10H10N4O3S2
Molecular Weight298.35 g/mol
Exact Mass298.02
IUPAC NameN-methylsulfonyl-2-[4-(1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]ethanimidate
SMILESCS(=O)(=O)N=C([O-])C[n+]1ccc(-c2ncns2)cc1
InChIInChI=1S/C10H10N4O3S2/c1-19(16,17)13-9(15)6-14-4-2-8(3-5-14)10-11-7-12-18-10/h2-5,7H,6H2,1H3
InChIKeyJTHHWFGOQXRJOT-UHFFFAOYSA-N
XLogP-0.79
TPSA99.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 5-0.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

Mls000737238
CID 266151
4-[(2-Methylsulfonylimidazol-1-yl)methyl]pyridine
CID 71998380
5-Pyridin-3-yl-1,2,4-thiadiazole
CID 12600754
3-Methyl-5-pyridin-4-yl-1,2,4-thiadiazole
CID 12600756
3-Methyl-5-pyridin-3-yl-1,2,4-thiadiazole
CID 14763500
2-[3-(3-Methyl-1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]acetonitrile bromide
CID 76308926
5-(1-Ethylpyridin-1-ium-3-yl)-3-methyl-1,2,4-thiadiazole iodide
CID 76312619
3-Methyl-5-(1-prop-2-enylpyridin-1-ium-3-yl)-1,2,4-thiadiazole bromide
CID 76312621
5-(1-Butylpyridin-1-ium-3-yl)-3-methyl-1,2,4-thiadiazole iodide
CID 76316122
5-(1-Methylpyridin-1-ium-3-yl)-1,2,4-thiadiazole iodide
CID 76319852
5-(1-Butan-2-ylpyridin-1-ium-3-yl)-3-methyl-1,2,4-thiadiazole iodide
CID 76327052
3-Methyl-5-(1-methylpyridin-1-ium-3-yl)-1,2,4-thiadiazole iodide
CID 76330726

Frequently Asked Questions

What is the IUPAC name of N-methylsulfonyl-2-[4-(1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]ethanimidate?
The IUPAC name of N-methylsulfonyl-2-[4-(1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]ethanimidate (CID 165011337) is N-methylsulfonyl-2-[4-(1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]ethanimidate.
What is the SMILES notation for N-methylsulfonyl-2-[4-(1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]ethanimidate?
The canonical SMILES for N-methylsulfonyl-2-[4-(1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]ethanimidate is CS(=O)(=O)N=C([O-])C[n+]1ccc(-c2ncns2)cc1.
What is the InChIKey of N-methylsulfonyl-2-[4-(1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]ethanimidate?
The InChIKey is JTHHWFGOQXRJOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O3S2/c1-19(16,17)13-9(15)6-14-4-2-8(3-5-14)10-11-7-12-18-10/h2-5,7H,6H2,1H3.
What are the key properties of N-methylsulfonyl-2-[4-(1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]ethanimidate?
N-methylsulfonyl-2-[4-(1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]ethanimidate has a molecular weight of 298.35 g/mol, XLogP of -0.79, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methylsulfonyl-2-[4-(1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]ethanimidate is sourced from PubChem (CID 165011337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).