3-ethyl-2-methyl-5-nitro-1,3-benzothiazol-3-ium;ethyl sulfate

C12H16N2O6S2 — CID 11057175

IUPAC3-ethyl-2-methyl-5-nitro-1,3-benzothiazol-3-ium;ethyl sulfate
SMILESCCOS(=O)(=O)[O-].CC[n+]1c(C)sc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C10H11N2O2S.C2H6O4S/c1-3-11-7(2)15-10-5-4-8(12(13)14)6-9(10)11;1-2-6-7(3,4)5/h4-6H,3H2,1-2H3;2H2,1H3,(H,3,4,5)/q+1;/p-1
InChIKeyLWGCRTAGOSALCZ-UHFFFAOYSA-M
MW348.40 g/mol
LogP1.91
Rot. Bonds4

About 3-ethyl-2-methyl-5-nitro-1,3-benzothiazol-3-ium;ethyl sulfate

3-ethyl-2-methyl-5-nitro-1,3-benzothiazol-3-ium;ethyl sulfate (PubChem CID 11057175) has the molecular formula C12H16N2O6S2 and a molecular weight of 348.40 g/mol. Its IUPAC name is 3-ethyl-2-methyl-5-nitro-1,3-benzothiazol-3-ium;ethyl sulfate.

Molecular Properties

Compound Name3-ethyl-2-methyl-5-nitro-1,3-benzothiazol-3-ium;ethyl sulfate
PubChem CID11057175
Molecular FormulaC12H16N2O6S2
Molecular Weight348.40 g/mol
Exact Mass348.04
IUPAC Name3-ethyl-2-methyl-5-nitro-1,3-benzothiazol-3-ium;ethyl sulfate
SMILESCCOS(=O)(=O)[O-].CC[n+]1c(C)sc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C10H11N2O2S.C2H6O4S/c1-3-11-7(2)15-10-5-4-8(12(13)14)6-9(10)11;1-2-6-7(3,4)5/h4-6H,3H2,1-2H3;2H2,1H3,(H,3,4,5)/q+1;/p-1
InChIKeyLWGCRTAGOSALCZ-UHFFFAOYSA-M
XLogP1.91
TPSA113.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

3-ethyl-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazole;ethyl sulfate
CID 75627980
2-methyl-5-nitroaniline sulfate
CID 20841862
tert-butyl-[ethoxy-(4-nitrophenyl)-oxo-λ6-sulfanylidene]azanium
CID 134839720
ethyl sulfate;yttrium(3+)
CID 57361497
3-ethoxy-5-nitro-1-benzothiophene
CID 119081996
2-ethyl-4-nitrobenzenesulfonyl chloride
CID 87194881
dipotassium;(5-nitro-2-oxidophenyl) sulfate;dihydrate
CID 91895484
dipotassium;(5-nitro-2-oxidophenyl) sulfate;hydrate
CID 45052178
6-(2,4-dinitrophenoxy)-1-ethyl-2-methylquinolin-1-ium iodide
CID 139255773
1-methyl-2-[2-(2-methyl-5-nitrophenyl)ethyl]-4-nitrobenzene
CID 22217045
2-ethyl-N-methyl-4-nitrobenzenesulfonamide
CID 158476793
CID 162317820
CID 162317820

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-methyl-5-nitro-1,3-benzothiazol-3-ium;ethyl sulfate?
The IUPAC name of 3-ethyl-2-methyl-5-nitro-1,3-benzothiazol-3-ium;ethyl sulfate (CID 11057175) is 3-ethyl-2-methyl-5-nitro-1,3-benzothiazol-3-ium;ethyl sulfate.
What is the SMILES notation for 3-ethyl-2-methyl-5-nitro-1,3-benzothiazol-3-ium;ethyl sulfate?
The canonical SMILES for 3-ethyl-2-methyl-5-nitro-1,3-benzothiazol-3-ium;ethyl sulfate is CCOS(=O)(=O)[O-].CC[n+]1c(C)sc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 3-ethyl-2-methyl-5-nitro-1,3-benzothiazol-3-ium;ethyl sulfate?
The InChIKey is LWGCRTAGOSALCZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H11N2O2S.C2H6O4S/c1-3-11-7(2)15-10-5-4-8(12(13)14)6-9(10)11;1-2-6-7(3,4)5/h4-6H,3H2,1-2H3;2H2,1H3,(H,3,4,5)/q+1;/p-1.
What are the key properties of 3-ethyl-2-methyl-5-nitro-1,3-benzothiazol-3-ium;ethyl sulfate?
3-ethyl-2-methyl-5-nitro-1,3-benzothiazol-3-ium;ethyl sulfate has a molecular weight of 348.40 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-methyl-5-nitro-1,3-benzothiazol-3-ium;ethyl sulfate is sourced from PubChem (CID 11057175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).