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

C13H16N4O5S2 — CID 134136830

IUPAC2-(4-ethylsulfonylpiperazine-1-carbonyl)-7-oxido-[1,2]thiazolo[5,4-b]pyridin-7-ium-3-one
SMILESCCS(=O)(=O)N1CCN(C(=O)n2sc3c(ccc[n+]3[O-])c2=O)CC1
InChIInChI=1S/C13H16N4O5S2/c1-2-24(21,22)15-8-6-14(7-9-15)13(19)17-11(18)10-4-3-5-16(20)12(10)23-17/h3-5H,2,6-9H2,1H3
InChIKeyVIPNEJAJHHXKDR-UHFFFAOYSA-N
MW372.43 g/mol
LogP-0.37
Rot. Bonds2

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

2-(4-ethylsulfonylpiperazine-1-carbonyl)-7-oxido-[1,2]thiazolo[5,4-b]pyridin-7-ium-3-one (PubChem CID 134136830) has the molecular formula C13H16N4O5S2 and a molecular weight of 372.43 g/mol. Its IUPAC name is 2-(4-ethylsulfonylpiperazine-1-carbonyl)-7-oxido-[1,2]thiazolo[5,4-b]pyridin-7-ium-3-one.

Molecular Properties

Compound Name2-(4-ethylsulfonylpiperazine-1-carbonyl)-7-oxido-[1,2]thiazolo[5,4-b]pyridin-7-ium-3-one
PubChem CID134136830
Molecular FormulaC13H16N4O5S2
Molecular Weight372.43 g/mol
Exact Mass372.06
IUPAC Name2-(4-ethylsulfonylpiperazine-1-carbonyl)-7-oxido-[1,2]thiazolo[5,4-b]pyridin-7-ium-3-one
SMILESCCS(=O)(=O)N1CCN(C(=O)n2sc3c(ccc[n+]3[O-])c2=O)CC1
InChIInChI=1S/C13H16N4O5S2/c1-2-24(21,22)15-8-6-14(7-9-15)13(19)17-11(18)10-4-3-5-16(20)12(10)23-17/h3-5H,2,6-9H2,1H3
InChIKeyVIPNEJAJHHXKDR-UHFFFAOYSA-N
XLogP-0.37
TPSA106.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 5-0.37
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'}

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Related Compounds

4-[1-(4-ethylsulfonylpiperazin-1-yl)-1-oxopropan-2-yl]-2H-phthalazin-1-one
CID 131950335
(4-ethylsulfonylpiperazin-1-yl)-(3-hydroxyphenyl)methanone
CID 108570193
(4-ethylsulfonylpiperazin-1-yl)-(3-nitrophenyl)methanone;oxalic acid
CID 126477351
(4-butylsulfonylpiperazin-1-yl)-naphthalen-1-ylmethanone
CID 108569232
[5-(3,4-difluorophenyl)-1,2-oxazol-3-yl]-(4-ethylsulfonylpiperazin-1-yl)methanone
CID 91949593
(2,3-dichlorophenyl)-(4-ethylsulfonylpiperazin-1-yl)methanone
CID 47070210
(3-nitrophenyl)-(4-propylsulfonylpiperazin-1-yl)methanone
CID 719645
(2-chlorophenyl)-(4-ethylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110798797
(4-ethylsulfonyl-1,4-diazepan-1-yl)-(1-methylpyrrol-3-yl)methanone
CID 110810097
1-[(5-ethylfuran-2-yl)methyl]-4-ethylsulfonylpiperazine
CID 75438528
N-[2-(4-ethylsulfonyl-1,4-diazepan-1-yl)-2-oxoethyl]benzamide
CID 110810039
2-(4-tert-butylphenyl)-1-(4-ethylsulfonylpiperazin-1-yl)ethanone
CID 110804732

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylsulfonylpiperazine-1-carbonyl)-7-oxido-[1,2]thiazolo[5,4-b]pyridin-7-ium-3-one?
The IUPAC name of 2-(4-ethylsulfonylpiperazine-1-carbonyl)-7-oxido-[1,2]thiazolo[5,4-b]pyridin-7-ium-3-one (CID 134136830) is 2-(4-ethylsulfonylpiperazine-1-carbonyl)-7-oxido-[1,2]thiazolo[5,4-b]pyridin-7-ium-3-one.
What is the SMILES notation for 2-(4-ethylsulfonylpiperazine-1-carbonyl)-7-oxido-[1,2]thiazolo[5,4-b]pyridin-7-ium-3-one?
The canonical SMILES for 2-(4-ethylsulfonylpiperazine-1-carbonyl)-7-oxido-[1,2]thiazolo[5,4-b]pyridin-7-ium-3-one is CCS(=O)(=O)N1CCN(C(=O)n2sc3c(ccc[n+]3[O-])c2=O)CC1.
What is the InChIKey of 2-(4-ethylsulfonylpiperazine-1-carbonyl)-7-oxido-[1,2]thiazolo[5,4-b]pyridin-7-ium-3-one?
The InChIKey is VIPNEJAJHHXKDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O5S2/c1-2-24(21,22)15-8-6-14(7-9-15)13(19)17-11(18)10-4-3-5-16(20)12(10)23-17/h3-5H,2,6-9H2,1H3.
What are the key properties of 2-(4-ethylsulfonylpiperazine-1-carbonyl)-7-oxido-[1,2]thiazolo[5,4-b]pyridin-7-ium-3-one?
2-(4-ethylsulfonylpiperazine-1-carbonyl)-7-oxido-[1,2]thiazolo[5,4-b]pyridin-7-ium-3-one has a molecular weight of 372.43 g/mol, XLogP of -0.37, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylsulfonylpiperazine-1-carbonyl)-7-oxido-[1,2]thiazolo[5,4-b]pyridin-7-ium-3-one is sourced from PubChem (CID 134136830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).