1,1-dioxo-1,2-benzothiazol-3-one;2-methyl-1-oxidopyridin-1-ium

C13H12N2O4S — CID 139186753

IUPAC1,1-dioxo-1,2-benzothiazol-3-one;2-methyl-1-oxidopyridin-1-ium
SMILESCc1cccc[n+]1[O-].O=C1NS(=O)(=O)c2ccccc21
InChIInChI=1S/C7H5NO3S.C6H7NO/c9-7-5-3-1-2-4-6(5)12(10,11)8-7;1-6-4-2-3-5-7(6)8/h1-4H,(H,8,9);2-5H,1H3
InChIKeyQEZJDMUAGPJALR-UHFFFAOYSA-N
MW292.32 g/mol
LogP0.75
Rot. Bonds

About 1,1-dioxo-1,2-benzothiazol-3-one;2-methyl-1-oxidopyridin-1-ium

1,1-dioxo-1,2-benzothiazol-3-one;2-methyl-1-oxidopyridin-1-ium (PubChem CID 139186753) has the molecular formula C13H12N2O4S and a molecular weight of 292.32 g/mol. Its IUPAC name is 1,1-dioxo-1,2-benzothiazol-3-one;2-methyl-1-oxidopyridin-1-ium.

Molecular Properties

Compound Name1,1-dioxo-1,2-benzothiazol-3-one;2-methyl-1-oxidopyridin-1-ium
PubChem CID139186753
Molecular FormulaC13H12N2O4S
Molecular Weight292.32 g/mol
Exact Mass292.05
IUPAC Name1,1-dioxo-1,2-benzothiazol-3-one;2-methyl-1-oxidopyridin-1-ium
SMILESCc1cccc[n+]1[O-].O=C1NS(=O)(=O)c2ccccc21
InChIInChI=1S/C7H5NO3S.C6H7NO/c9-7-5-3-1-2-4-6(5)12(10,11)8-7;1-6-4-2-3-5-7(6)8/h1-4H,(H,8,9);2-5H,1H3
InChIKeyQEZJDMUAGPJALR-UHFFFAOYSA-N
XLogP0.75
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

1,1-dioxo-1,2-benzothiazol-3-one;hydron
CID 135264124
1,1-dioxo-1,2-benzothiazol-3-one;iron
CID 175330188
copper(1+);1,1-dioxo-1,2-benzothiazol-3-one
CID 23615957
1,1-dioxo-1,2-benzothiazol-3-one;hydrate
CID 66978509
1,2-Benzothiazol-3(2H)-one 1,1-dioxide disodium salt
CID 69118459
CID 67677158
CID 67677158
sodium;1,1-dioxo-1,2-benzothiazol-3-one;hydrate
CID 18324648
tris(1,1-dioxo-1,2-benzothiazol-3-one);iron;hydrate
CID 66878202
pentacosasodium;1,1-dioxo-1,2-benzothiazol-3-one;hydride
CID 173439945
1,1-dioxo-1,2-benzothiazol-3-one;iron;zinc
CID 175249806
CID 174881995
CID 174881995
disodium;1,1-dioxo-1,2-benzothiazol-3-one;difluoride
CID 174471763

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-1,2-benzothiazol-3-one;2-methyl-1-oxidopyridin-1-ium?
The IUPAC name of 1,1-dioxo-1,2-benzothiazol-3-one;2-methyl-1-oxidopyridin-1-ium (CID 139186753) is 1,1-dioxo-1,2-benzothiazol-3-one;2-methyl-1-oxidopyridin-1-ium.
What is the SMILES notation for 1,1-dioxo-1,2-benzothiazol-3-one;2-methyl-1-oxidopyridin-1-ium?
The canonical SMILES for 1,1-dioxo-1,2-benzothiazol-3-one;2-methyl-1-oxidopyridin-1-ium is Cc1cccc[n+]1[O-].O=C1NS(=O)(=O)c2ccccc21.
What is the InChIKey of 1,1-dioxo-1,2-benzothiazol-3-one;2-methyl-1-oxidopyridin-1-ium?
The InChIKey is QEZJDMUAGPJALR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NO3S.C6H7NO/c9-7-5-3-1-2-4-6(5)12(10,11)8-7;1-6-4-2-3-5-7(6)8/h1-4H,(H,8,9);2-5H,1H3.
What are the key properties of 1,1-dioxo-1,2-benzothiazol-3-one;2-methyl-1-oxidopyridin-1-ium?
1,1-dioxo-1,2-benzothiazol-3-one;2-methyl-1-oxidopyridin-1-ium has a molecular weight of 292.32 g/mol, XLogP of 0.75, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-1,2-benzothiazol-3-one;2-methyl-1-oxidopyridin-1-ium is sourced from PubChem (CID 139186753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).