2-(4-methylsulfonylpiperazine-1-carbonyl)-7-oxido-[1,2]thiazolo[5,4-b]pyridin-7-ium-3-one

C12H14N4O5S2 — CID 134146234

IUPAC2-(4-methylsulfonylpiperazine-1-carbonyl)-7-oxido-[1,2]thiazolo[5,4-b]pyridin-7-ium-3-one
SMILESCS(=O)(=O)N1CCN(C(=O)n2sc3c(ccc[n+]3[O-])c2=O)CC1
InChIInChI=1S/C12H14N4O5S2/c1-23(20,21)14-7-5-13(6-8-14)12(18)16-10(17)9-3-2-4-15(19)11(9)22-16/h2-4H,5-8H2,1H3
InChIKeyHDPZNCZVXGSLTE-UHFFFAOYSA-N
MW358.40 g/mol
LogP-0.76
Rot. Bonds1

About 2-(4-methylsulfonylpiperazine-1-carbonyl)-7-oxido-[1,2]thiazolo[5,4-b]pyridin-7-ium-3-one

2-(4-methylsulfonylpiperazine-1-carbonyl)-7-oxido-[1,2]thiazolo[5,4-b]pyridin-7-ium-3-one (PubChem CID 134146234) has the molecular formula C12H14N4O5S2 and a molecular weight of 358.40 g/mol. Its IUPAC name is 2-(4-methylsulfonylpiperazine-1-carbonyl)-7-oxido-[1,2]thiazolo[5,4-b]pyridin-7-ium-3-one.

Molecular Properties

Compound Name2-(4-methylsulfonylpiperazine-1-carbonyl)-7-oxido-[1,2]thiazolo[5,4-b]pyridin-7-ium-3-one
PubChem CID134146234
Molecular FormulaC12H14N4O5S2
Molecular Weight358.40 g/mol
Exact Mass358.04
IUPAC Name2-(4-methylsulfonylpiperazine-1-carbonyl)-7-oxido-[1,2]thiazolo[5,4-b]pyridin-7-ium-3-one
SMILESCS(=O)(=O)N1CCN(C(=O)n2sc3c(ccc[n+]3[O-])c2=O)CC1
InChIInChI=1S/C12H14N4O5S2/c1-23(20,21)14-7-5-13(6-8-14)12(18)16-10(17)9-3-2-4-15(19)11(9)22-16/h2-4H,5-8H2,1H3
InChIKeyHDPZNCZVXGSLTE-UHFFFAOYSA-N
XLogP-0.76
TPSA106.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 5-0.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-(4-methylsulfonylpiperazine-1-carbonyl)-7-oxido-[1,2]thiazolo[5,4-b]pyridin-7-ium-3-one with MolForge

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Related Compounds

2-((carbamoylcarbamoyl)sulfamoyl)-N,N-dimethylpyridine-3-carboxamide
CID 139594706
Tert-butyl 4-(2-(3-oxoisothiazolo[5,4-b]pyridin-2(3H)-yl)acetyl)piperazine-1-carboxylate
CID 121363156
2-(Morpholine-4-carbonyl)-7-oxido-[1,2]thiazolo[5,4-b]pyridin-7-ium-3-one
CID 71620943
2-(4-Acetylpiperazine-1-carbonyl)-7-oxido-[1,2]thiazolo[5,4-b]pyridin-7-ium-3-one
CID 89649456
2-(4-Butanoylpiperidine-1-carbonyl)-7-oxido-[1,2]thiazolo[5,4-b]pyridin-7-ium-3-one
CID 123131623
2-[4-(2-Methylpropanoyl)piperazine-1-carbonyl]-7-oxido-[1,2]thiazolo[5,4-b]pyridin-7-ium-3-one
CID 134133913
4-(7-Oxido-3-oxo-[1,2]thiazolo[5,4-b]pyridin-7-ium-2-carbonyl)piperazine-1-sulfonamide
CID 134134512
7-Oxido-2-[4-(pyridine-4-carbonyl)piperazine-1-carbonyl]-[1,2]thiazolo[5,4-b]pyridin-7-ium-3-one
CID 134136423
2-(4-Ethylsulfonylpiperazine-1-carbonyl)-7-oxido-[1,2]thiazolo[5,4-b]pyridin-7-ium-3-one
CID 134136830
7-Oxido-2-(3-oxopiperazine-1-carbonyl)-[1,2]thiazolo[5,4-b]pyridin-7-ium-3-one
CID 134137591
7-Oxido-2-[4-(pyridine-2-carbonyl)piperazine-1-carbonyl]-[1,2]thiazolo[5,4-b]pyridin-7-ium-3-one
CID 134140539
7-oxido-2-[4-[(2S)-5-oxopyrrolidine-2-carbonyl]piperazine-1-carbonyl]-[1,2]thiazolo[5,4-b]pyridin-7-ium-3-one
CID 134141305

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylsulfonylpiperazine-1-carbonyl)-7-oxido-[1,2]thiazolo[5,4-b]pyridin-7-ium-3-one?
The IUPAC name of 2-(4-methylsulfonylpiperazine-1-carbonyl)-7-oxido-[1,2]thiazolo[5,4-b]pyridin-7-ium-3-one (CID 134146234) is 2-(4-methylsulfonylpiperazine-1-carbonyl)-7-oxido-[1,2]thiazolo[5,4-b]pyridin-7-ium-3-one.
What is the SMILES notation for 2-(4-methylsulfonylpiperazine-1-carbonyl)-7-oxido-[1,2]thiazolo[5,4-b]pyridin-7-ium-3-one?
The canonical SMILES for 2-(4-methylsulfonylpiperazine-1-carbonyl)-7-oxido-[1,2]thiazolo[5,4-b]pyridin-7-ium-3-one is CS(=O)(=O)N1CCN(C(=O)n2sc3c(ccc[n+]3[O-])c2=O)CC1.
What is the InChIKey of 2-(4-methylsulfonylpiperazine-1-carbonyl)-7-oxido-[1,2]thiazolo[5,4-b]pyridin-7-ium-3-one?
The InChIKey is HDPZNCZVXGSLTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O5S2/c1-23(20,21)14-7-5-13(6-8-14)12(18)16-10(17)9-3-2-4-15(19)11(9)22-16/h2-4H,5-8H2,1H3.
What are the key properties of 2-(4-methylsulfonylpiperazine-1-carbonyl)-7-oxido-[1,2]thiazolo[5,4-b]pyridin-7-ium-3-one?
2-(4-methylsulfonylpiperazine-1-carbonyl)-7-oxido-[1,2]thiazolo[5,4-b]pyridin-7-ium-3-one has a molecular weight of 358.40 g/mol, XLogP of -0.76, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfonylpiperazine-1-carbonyl)-7-oxido-[1,2]thiazolo[5,4-b]pyridin-7-ium-3-one is sourced from PubChem (CID 134146234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).