2-[[5-(4-methylsulfonylphenyl)-2H-pyrazin-4-ium-3-yl]oxymethyl]-1,3-thiazolidin-3-ium 3-oxide

C15H17N3O4S2+2 — CID 156650316

IUPAC2-[[5-(4-methylsulfonylphenyl)-2H-pyrazin-4-ium-3-yl]oxymethyl]-1,3-thiazolidin-3-ium 3-oxide
SMILESCS(=O)(=O)c1ccc(C2=[N+]=C(OCC3SCC[N+]3=O)CN=C2)cc1
InChIInChI=1S/C15H17N3O4S2/c1-24(20,21)12-4-2-11(3-5-12)13-8-16-9-14(17-13)22-10-15-18(19)6-7-23-15/h2-5,8,15H,6-7,9-10H2,1H3/q+2
InChIKeyHNWVYLOBISTRKD-UHFFFAOYSA-N
MW367.45 g/mol
LogP0.30
Rot. Bonds4

About 2-[[5-(4-methylsulfonylphenyl)-2H-pyrazin-4-ium-3-yl]oxymethyl]-1,3-thiazolidin-3-ium 3-oxide

2-[[5-(4-methylsulfonylphenyl)-2H-pyrazin-4-ium-3-yl]oxymethyl]-1,3-thiazolidin-3-ium 3-oxide (PubChem CID 156650316) has the molecular formula C15H17N3O4S2+2 and a molecular weight of 367.45 g/mol. Its IUPAC name is 2-[[5-(4-methylsulfonylphenyl)-2H-pyrazin-4-ium-3-yl]oxymethyl]-1,3-thiazolidin-3-ium 3-oxide.

Molecular Properties

Compound Name2-[[5-(4-methylsulfonylphenyl)-2H-pyrazin-4-ium-3-yl]oxymethyl]-1,3-thiazolidin-3-ium 3-oxide
PubChem CID156650316
Molecular FormulaC15H17N3O4S2+2
Molecular Weight367.45 g/mol
Exact Mass367.06
IUPAC Name2-[[5-(4-methylsulfonylphenyl)-2H-pyrazin-4-ium-3-yl]oxymethyl]-1,3-thiazolidin-3-ium 3-oxide
SMILESCS(=O)(=O)c1ccc(C2=[N+]=C(OCC3SCC[N+]3=O)CN=C2)cc1
InChIInChI=1S/C15H17N3O4S2/c1-24(20,21)12-4-2-11(3-5-12)13-8-16-9-14(17-13)22-10-15-18(19)6-7-23-15/h2-5,8,15H,6-7,9-10H2,1H3/q+2
InChIKeyHNWVYLOBISTRKD-UHFFFAOYSA-N
XLogP0.30
TPSA89.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 50.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

5-(4-methylsulfonylphenyl)-3-[[(2S)-thiolan-2-yl]methoxy]-2H-pyrazin-4-ium
CID 156650232
5-[[5-(4-methylsulfonylphenyl)-2,6-dihydro-1H-pyrazin-4-ium-3-yl]oxymethyl]-1,3-thiazolidine
CID 156650405

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-methylsulfonylphenyl)-2H-pyrazin-4-ium-3-yl]oxymethyl]-1,3-thiazolidin-3-ium 3-oxide?
The IUPAC name of 2-[[5-(4-methylsulfonylphenyl)-2H-pyrazin-4-ium-3-yl]oxymethyl]-1,3-thiazolidin-3-ium 3-oxide (CID 156650316) is 2-[[5-(4-methylsulfonylphenyl)-2H-pyrazin-4-ium-3-yl]oxymethyl]-1,3-thiazolidin-3-ium 3-oxide.
What is the SMILES notation for 2-[[5-(4-methylsulfonylphenyl)-2H-pyrazin-4-ium-3-yl]oxymethyl]-1,3-thiazolidin-3-ium 3-oxide?
The canonical SMILES for 2-[[5-(4-methylsulfonylphenyl)-2H-pyrazin-4-ium-3-yl]oxymethyl]-1,3-thiazolidin-3-ium 3-oxide is CS(=O)(=O)c1ccc(C2=[N+]=C(OCC3SCC[N+]3=O)CN=C2)cc1.
What is the InChIKey of 2-[[5-(4-methylsulfonylphenyl)-2H-pyrazin-4-ium-3-yl]oxymethyl]-1,3-thiazolidin-3-ium 3-oxide?
The InChIKey is HNWVYLOBISTRKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O4S2/c1-24(20,21)12-4-2-11(3-5-12)13-8-16-9-14(17-13)22-10-15-18(19)6-7-23-15/h2-5,8,15H,6-7,9-10H2,1H3/q+2.
What are the key properties of 2-[[5-(4-methylsulfonylphenyl)-2H-pyrazin-4-ium-3-yl]oxymethyl]-1,3-thiazolidin-3-ium 3-oxide?
2-[[5-(4-methylsulfonylphenyl)-2H-pyrazin-4-ium-3-yl]oxymethyl]-1,3-thiazolidin-3-ium 3-oxide has a molecular weight of 367.45 g/mol, XLogP of 0.30, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-methylsulfonylphenyl)-2H-pyrazin-4-ium-3-yl]oxymethyl]-1,3-thiazolidin-3-ium 3-oxide is sourced from PubChem (CID 156650316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).