(1Z)-N-methylsulfonyl-2-[4-(1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]ethanimidate

C10H10N4O4S — CID 156626095

IUPAC(1Z)-N-methylsulfonyl-2-[4-(1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]ethanimidate
SMILESCS(=O)(=O)/N=C(\[O-])C[n+]1ccc(-c2ncco2)cn1
InChIInChI=1S/C10H10N4O4S/c1-19(16,17)13-9(15)7-14-4-2-8(6-12-14)10-11-3-5-18-10/h2-6H,7H2,1H3
InChIKeyJLZSAJXBTGOSAV-UHFFFAOYSA-N
MW282.28 g/mol
LogP-1.26
Rot. Bonds4

About (1Z)-N-methylsulfonyl-2-[4-(1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]ethanimidate

(1Z)-N-methylsulfonyl-2-[4-(1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]ethanimidate (PubChem CID 156626095) has the molecular formula C10H10N4O4S and a molecular weight of 282.28 g/mol. Its IUPAC name is (1Z)-N-methylsulfonyl-2-[4-(1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]ethanimidate.

Molecular Properties

Compound Name(1Z)-N-methylsulfonyl-2-[4-(1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]ethanimidate
PubChem CID156626095
Molecular FormulaC10H10N4O4S
Molecular Weight282.28 g/mol
Exact Mass282.04
IUPAC Name(1Z)-N-methylsulfonyl-2-[4-(1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]ethanimidate
SMILESCS(=O)(=O)/N=C(\[O-])C[n+]1ccc(-c2ncco2)cn1
InChIInChI=1S/C10H10N4O4S/c1-19(16,17)13-9(15)7-14-4-2-8(6-12-14)10-11-3-5-18-10/h2-6H,7H2,1H3
InChIKeyJLZSAJXBTGOSAV-UHFFFAOYSA-N
XLogP-1.26
TPSA112.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.28
LogP ≤ 5-1.26
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

2-[[4-(1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]methyl]benzoic acid
CID 156626132
3-[4-(1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate
CID 162334019
2-[1-(2-diethoxyphosphorylethyl)pyridazin-1-ium-4-yl]-1,3-oxazole
CID 139554989
N-methylsulfonyl-2-[4-(1,2,4-thiadiazol-5-yl)pyridin-1-ium-1-yl]ethanimidate
CID 165011337
methyl 2-[4-(4-methyl-1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]acetate
CID 156626120
CID 173358954
CID 173358954
2-[4-(4-methylpyrimidin-2-yl)pyridazin-1-ium-1-yl]ethanesulfonate
CID 142529956
2-phenyl-1,3-oxazole;zinc
CID 175242530
2-(6-propan-2-yl-3-pyridinyl)-1,3-oxazole
CID 89273799
2-[methyl-[2-(4-pyrimidin-2-ylpyridazin-1-ium-1-yl)ethyl]sulfamoyl]acetic acid chloride
CID 155059395
3,5-dimethyl-4-(1,3-oxazol-2-yl)benzenesulfonic acid
CID 175447447
2-(2,6-dideuteriophenyl)-1,3-oxazole
CID 122401309

Frequently Asked Questions

What is the IUPAC name of (1Z)-N-methylsulfonyl-2-[4-(1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]ethanimidate?
The IUPAC name of (1Z)-N-methylsulfonyl-2-[4-(1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]ethanimidate (CID 156626095) is (1Z)-N-methylsulfonyl-2-[4-(1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]ethanimidate.
What is the SMILES notation for (1Z)-N-methylsulfonyl-2-[4-(1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]ethanimidate?
The canonical SMILES for (1Z)-N-methylsulfonyl-2-[4-(1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]ethanimidate is CS(=O)(=O)/N=C(\[O-])C[n+]1ccc(-c2ncco2)cn1.
What is the InChIKey of (1Z)-N-methylsulfonyl-2-[4-(1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]ethanimidate?
The InChIKey is JLZSAJXBTGOSAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O4S/c1-19(16,17)13-9(15)7-14-4-2-8(6-12-14)10-11-3-5-18-10/h2-6H,7H2,1H3.
What are the key properties of (1Z)-N-methylsulfonyl-2-[4-(1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]ethanimidate?
(1Z)-N-methylsulfonyl-2-[4-(1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]ethanimidate has a molecular weight of 282.28 g/mol, XLogP of -1.26, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-N-methylsulfonyl-2-[4-(1,3-oxazol-2-yl)pyridazin-1-ium-1-yl]ethanimidate is sourced from PubChem (CID 156626095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).