1-hydroxy-1-oxido-7aH-2,1-benzothiazol-1-ium

C7H7NO2S — CID 88529047

IUPAC1-hydroxy-1-oxido-7aH-2,1-benzothiazol-1-ium
SMILES[O-][N+]1(O)SC=C2C=CC=CC21
InChIInChI=1S/C7H7NO2S/c9-8(10)7-4-2-1-3-6(7)5-11-8/h1-5,7,9H
InChIKeyCWKSBUMQQAMCFR-UHFFFAOYSA-N
MW169.21 g/mol
LogP1.73
Rot. Bonds

About 1-hydroxy-1-oxido-7aH-2,1-benzothiazol-1-ium

1-hydroxy-1-oxido-7aH-2,1-benzothiazol-1-ium (PubChem CID 88529047) has the molecular formula C7H7NO2S and a molecular weight of 169.21 g/mol. Its IUPAC name is 1-hydroxy-1-oxido-7aH-2,1-benzothiazol-1-ium.

Molecular Properties

Compound Name1-hydroxy-1-oxido-7aH-2,1-benzothiazol-1-ium
PubChem CID88529047
Molecular FormulaC7H7NO2S
Molecular Weight169.21 g/mol
Exact Mass169.02
IUPAC Name1-hydroxy-1-oxido-7aH-2,1-benzothiazol-1-ium
SMILES[O-][N+]1(O)SC=C2C=CC=CC21
InChIInChI=1S/C7H7NO2S/c9-8(10)7-4-2-1-3-6(7)5-11-8/h1-5,7,9H
InChIKeyCWKSBUMQQAMCFR-UHFFFAOYSA-N
XLogP1.73
TPSA43.29 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.21
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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1-azoniapentacyclo[10.7.1.01,6.08,20.014,19]icosa-6,8(20),9,11,13,15,17-heptaene
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2,10a-dihydro-1H-benzo[c][1,5]benzoxathiepine-4-carbonitrile
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2,3-dimethyl-1,8a-dihydronaphthalene
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5-[di(cyclopenta-2,4-dien-1-yl)methylidene]cyclopenta-1,3-diene
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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-1-oxido-7aH-2,1-benzothiazol-1-ium?
The IUPAC name of 1-hydroxy-1-oxido-7aH-2,1-benzothiazol-1-ium (CID 88529047) is 1-hydroxy-1-oxido-7aH-2,1-benzothiazol-1-ium.
What is the SMILES notation for 1-hydroxy-1-oxido-7aH-2,1-benzothiazol-1-ium?
The canonical SMILES for 1-hydroxy-1-oxido-7aH-2,1-benzothiazol-1-ium is [O-][N+]1(O)SC=C2C=CC=CC21.
What is the InChIKey of 1-hydroxy-1-oxido-7aH-2,1-benzothiazol-1-ium?
The InChIKey is CWKSBUMQQAMCFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO2S/c9-8(10)7-4-2-1-3-6(7)5-11-8/h1-5,7,9H.
What are the key properties of 1-hydroxy-1-oxido-7aH-2,1-benzothiazol-1-ium?
1-hydroxy-1-oxido-7aH-2,1-benzothiazol-1-ium has a molecular weight of 169.21 g/mol, XLogP of 1.73, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-1-oxido-7aH-2,1-benzothiazol-1-ium is sourced from PubChem (CID 88529047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).