4-(7-oxido-3-oxo-[1,2]thiazolo[5,4-b]pyridin-7-ium-2-carbonyl)piperazine-1-sulfonamide

C11H13N5O5S2 — CID 134134512

IUPAC4-(7-oxido-3-oxo-[1,2]thiazolo[5,4-b]pyridin-7-ium-2-carbonyl)piperazine-1-sulfonamide
SMILESNS(=O)(=O)N1CCN(C(=O)n2sc3c(ccc[n+]3[O-])c2=O)CC1
InChIInChI=1S/C11H13N5O5S2/c12-23(20,21)14-6-4-13(5-7-14)11(18)16-9(17)8-2-1-3-15(19)10(8)22-16/h1-3H,4-7H2,(H2,12,20,21)
InChIKeyZBAAHTIFADENHB-UHFFFAOYSA-N
MW359.39 g/mol
LogP-1.51
Rot. Bonds1

About 4-(7-oxido-3-oxo-[1,2]thiazolo[5,4-b]pyridin-7-ium-2-carbonyl)piperazine-1-sulfonamide

4-(7-oxido-3-oxo-[1,2]thiazolo[5,4-b]pyridin-7-ium-2-carbonyl)piperazine-1-sulfonamide (PubChem CID 134134512) has the molecular formula C11H13N5O5S2 and a molecular weight of 359.39 g/mol. Its IUPAC name is 4-(7-oxido-3-oxo-[1,2]thiazolo[5,4-b]pyridin-7-ium-2-carbonyl)piperazine-1-sulfonamide.

Molecular Properties

Compound Name4-(7-oxido-3-oxo-[1,2]thiazolo[5,4-b]pyridin-7-ium-2-carbonyl)piperazine-1-sulfonamide
PubChem CID134134512
Molecular FormulaC11H13N5O5S2
Molecular Weight359.39 g/mol
Exact Mass359.04
IUPAC Name4-(7-oxido-3-oxo-[1,2]thiazolo[5,4-b]pyridin-7-ium-2-carbonyl)piperazine-1-sulfonamide
SMILESNS(=O)(=O)N1CCN(C(=O)n2sc3c(ccc[n+]3[O-])c2=O)CC1
InChIInChI=1S/C11H13N5O5S2/c12-23(20,21)14-6-4-13(5-7-14)11(18)16-9(17)8-2-1-3-15(19)10(8)22-16/h1-3H,4-7H2,(H2,12,20,21)
InChIKeyZBAAHTIFADENHB-UHFFFAOYSA-N
XLogP-1.51
TPSA132.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 5-1.51
H-Bond Donors ≤ 51
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 4-(7-oxido-3-oxo-[1,2]thiazolo[5,4-b]pyridin-7-ium-2-carbonyl)piperazine-1-sulfonamide with MolForge

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Launch Full Analysis

Related Compounds

Tert-butyl 4-(2-(3-oxoisothiazolo[5,4-b]pyridin-2(3H)-yl)acetyl)piperazine-1-carboxylate
CID 121363156
N-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-oxo-[1,2]thiazolo[5,4-b]pyridine-2-carboxamide
CID 70651193
N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-oxo-[1,2]thiazolo[5,4-b]pyridine-2-carboxamide
CID 70651652
2-(Morpholine-4-carbonyl)-7-oxido-[1,2]thiazolo[5,4-b]pyridin-7-ium-3-one
CID 71620943
N-benzyl-3-oxo-[1,2]thiazolo[5,4-b]pyridine-2-carboxamide
CID 89638626
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
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

Frequently Asked Questions

What is the IUPAC name of 4-(7-oxido-3-oxo-[1,2]thiazolo[5,4-b]pyridin-7-ium-2-carbonyl)piperazine-1-sulfonamide?
The IUPAC name of 4-(7-oxido-3-oxo-[1,2]thiazolo[5,4-b]pyridin-7-ium-2-carbonyl)piperazine-1-sulfonamide (CID 134134512) is 4-(7-oxido-3-oxo-[1,2]thiazolo[5,4-b]pyridin-7-ium-2-carbonyl)piperazine-1-sulfonamide.
What is the SMILES notation for 4-(7-oxido-3-oxo-[1,2]thiazolo[5,4-b]pyridin-7-ium-2-carbonyl)piperazine-1-sulfonamide?
The canonical SMILES for 4-(7-oxido-3-oxo-[1,2]thiazolo[5,4-b]pyridin-7-ium-2-carbonyl)piperazine-1-sulfonamide is NS(=O)(=O)N1CCN(C(=O)n2sc3c(ccc[n+]3[O-])c2=O)CC1.
What is the InChIKey of 4-(7-oxido-3-oxo-[1,2]thiazolo[5,4-b]pyridin-7-ium-2-carbonyl)piperazine-1-sulfonamide?
The InChIKey is ZBAAHTIFADENHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O5S2/c12-23(20,21)14-6-4-13(5-7-14)11(18)16-9(17)8-2-1-3-15(19)10(8)22-16/h1-3H,4-7H2,(H2,12,20,21).
What are the key properties of 4-(7-oxido-3-oxo-[1,2]thiazolo[5,4-b]pyridin-7-ium-2-carbonyl)piperazine-1-sulfonamide?
4-(7-oxido-3-oxo-[1,2]thiazolo[5,4-b]pyridin-7-ium-2-carbonyl)piperazine-1-sulfonamide has a molecular weight of 359.39 g/mol, XLogP of -1.51, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-oxido-3-oxo-[1,2]thiazolo[5,4-b]pyridin-7-ium-2-carbonyl)piperazine-1-sulfonamide is sourced from PubChem (CID 134134512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).