3-(hydroxyamino)-1,1-dioxo-2H-1,2-benzothiazol-3-ol

C7H8N2O4S — CID 131842760

IUPAC3-(hydroxyamino)-1,1-dioxo-2H-1,2-benzothiazol-3-ol
SMILESO=S1(=O)NC(O)(NO)c2ccccc21
InChIInChI=1S/C7H8N2O4S/c10-7(8-11)5-3-1-2-4-6(5)14(12,13)9-7/h1-4,8-11H
InChIKeySTFPTWNAHXLKLB-UHFFFAOYSA-N
MW216.22 g/mol
LogP-0.94
Rot. Bonds1

About 3-(hydroxyamino)-1,1-dioxo-2H-1,2-benzothiazol-3-ol

3-(hydroxyamino)-1,1-dioxo-2H-1,2-benzothiazol-3-ol (PubChem CID 131842760) has the molecular formula C7H8N2O4S and a molecular weight of 216.22 g/mol. Its IUPAC name is 3-(hydroxyamino)-1,1-dioxo-2H-1,2-benzothiazol-3-ol.

Molecular Properties

Compound Name3-(hydroxyamino)-1,1-dioxo-2H-1,2-benzothiazol-3-ol
PubChem CID131842760
Molecular FormulaC7H8N2O4S
Molecular Weight216.22 g/mol
Exact Mass216.02
IUPAC Name3-(hydroxyamino)-1,1-dioxo-2H-1,2-benzothiazol-3-ol
SMILESO=S1(=O)NC(O)(NO)c2ccccc21
InChIInChI=1S/C7H8N2O4S/c10-7(8-11)5-3-1-2-4-6(5)14(12,13)9-7/h1-4,8-11H
InChIKeySTFPTWNAHXLKLB-UHFFFAOYSA-N
XLogP-0.94
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.22
LogP ≤ 5-0.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(3S)-1,1-dioxo-3-prop-2-enyl-2H-1,2-benzothiazol-3-yl]methanol
CID 134961236
(3S)-3-cyclohexyl-3-methyl-2H-1,2-benzothiazole 1,1-dioxide
CID 10706827
(3R)-3-(3,5-dimethylphenyl)-3-phenyl-2H-1,2-benzothiazole 1,1-dioxide
CID 177415708
methyl (3S)-3-(1H-indol-3-yl)-1,1-dioxo-2H-1,2-benzothiazole-3-carboxylate
CID 139193090
spiro[1,2-dihydroindene-3,3'-2,4-dihydro-1λ6,2-benzothiazine] 1',1'-dioxide
CID 10660804
1λ6,3λ6,2-benzodithiazole 1,1,3,3-tetraoxide
CID 10500043
dichloromethane;bis(methyl (3S)-3-(1H-indol-3-yl)-1,1-dioxo-2H-1,2-benzothiazole-3-carboxylate)
CID 139193089
ethyl (3R)-3-(naphthalen-2-ylmethyl)-1,1-dioxo-2H-1,2-benzothiazole-3-carboxylate
CID 155931701
sodium 3-ethyl-1,1-dioxo-1,2-benzothiazol-2-id-3-ol
CID 10082796
spiro[2H-4,1λ6,2-benzoxathiazine-3,1'-cyclopropane] 1,1-dioxide
CID 175366250
spiro[1,3-dioxane-2,4'-2,3-dihydro-1lambda6,2-benzothiazine] 1',1'-dioxide
CID 15427821
[(1'S,3R,10'R)-1,1-dioxospiro[2H-1,2-benzothiazole-3,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-yl] trifluoromethanesulfonate
CID 58806498

Frequently Asked Questions

What is the IUPAC name of 3-(hydroxyamino)-1,1-dioxo-2H-1,2-benzothiazol-3-ol?
The IUPAC name of 3-(hydroxyamino)-1,1-dioxo-2H-1,2-benzothiazol-3-ol (CID 131842760) is 3-(hydroxyamino)-1,1-dioxo-2H-1,2-benzothiazol-3-ol.
What is the SMILES notation for 3-(hydroxyamino)-1,1-dioxo-2H-1,2-benzothiazol-3-ol?
The canonical SMILES for 3-(hydroxyamino)-1,1-dioxo-2H-1,2-benzothiazol-3-ol is O=S1(=O)NC(O)(NO)c2ccccc21.
What is the InChIKey of 3-(hydroxyamino)-1,1-dioxo-2H-1,2-benzothiazol-3-ol?
The InChIKey is STFPTWNAHXLKLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O4S/c10-7(8-11)5-3-1-2-4-6(5)14(12,13)9-7/h1-4,8-11H.
What are the key properties of 3-(hydroxyamino)-1,1-dioxo-2H-1,2-benzothiazol-3-ol?
3-(hydroxyamino)-1,1-dioxo-2H-1,2-benzothiazol-3-ol has a molecular weight of 216.22 g/mol, XLogP of -0.94, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxyamino)-1,1-dioxo-2H-1,2-benzothiazol-3-ol is sourced from PubChem (CID 131842760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).