1-oxo-1,3-benzothiazol-5-ol

C7H5NO2S — CID 138455208

IUPAC1-oxo-1,3-benzothiazol-5-ol
SMILESO=S1C=Nc2cc(O)ccc21
InChIInChI=1S/C7H5NO2S/c9-5-1-2-7-6(3-5)8-4-11(7)10/h1-4,9H
InChIKeyQQHHWWRTIABFNE-UHFFFAOYSA-N
MW167.19 g/mol
LogP1.17
Rot. Bonds

About 1-oxo-1,3-benzothiazol-5-ol

1-oxo-1,3-benzothiazol-5-ol (PubChem CID 138455208) has the molecular formula C7H5NO2S and a molecular weight of 167.19 g/mol. Its IUPAC name is 1-oxo-1,3-benzothiazol-5-ol.

Molecular Properties

Compound Name1-oxo-1,3-benzothiazol-5-ol
PubChem CID138455208
Molecular FormulaC7H5NO2S
Molecular Weight167.19 g/mol
Exact Mass167.00
IUPAC Name1-oxo-1,3-benzothiazol-5-ol
SMILESO=S1C=Nc2cc(O)ccc21
InChIInChI=1S/C7H5NO2S/c9-5-1-2-7-6(3-5)8-4-11(7)10/h1-4,9H
InChIKeyQQHHWWRTIABFNE-UHFFFAOYSA-N
XLogP1.17
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.19
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-oxo-1,3-benzothiazol-5-ol?
The IUPAC name of 1-oxo-1,3-benzothiazol-5-ol (CID 138455208) is 1-oxo-1,3-benzothiazol-5-ol.
What is the SMILES notation for 1-oxo-1,3-benzothiazol-5-ol?
The canonical SMILES for 1-oxo-1,3-benzothiazol-5-ol is O=S1C=Nc2cc(O)ccc21.
What is the InChIKey of 1-oxo-1,3-benzothiazol-5-ol?
The InChIKey is QQHHWWRTIABFNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NO2S/c9-5-1-2-7-6(3-5)8-4-11(7)10/h1-4,9H.
What are the key properties of 1-oxo-1,3-benzothiazol-5-ol?
1-oxo-1,3-benzothiazol-5-ol has a molecular weight of 167.19 g/mol, XLogP of 1.17, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-1,3-benzothiazol-5-ol is sourced from PubChem (CID 138455208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).