3-(2-oxo-1,3-benzoxathiol-7-yl)-1,2-oxazole-5-carboxylic acid

C11H5NO5S — CID 117411899

IUPAC3-(2-oxo-1,3-benzoxathiol-7-yl)-1,2-oxazole-5-carboxylic acid
SMILESO=C(O)c1cc(-c2cccc3sc(=O)oc23)no1
InChIInChI=1S/C11H5NO5S/c13-10(14)7-4-6(12-17-7)5-2-1-3-8-9(5)16-11(15)18-8/h1-4H,(H,13,14)
InChIKeyJTUJSGZDDOPFBZ-UHFFFAOYSA-N
MW263.23 g/mol
LogP2.21
Rot. Bonds2

About 3-(2-oxo-1,3-benzoxathiol-7-yl)-1,2-oxazole-5-carboxylic acid

3-(2-oxo-1,3-benzoxathiol-7-yl)-1,2-oxazole-5-carboxylic acid (PubChem CID 117411899) has the molecular formula C11H5NO5S and a molecular weight of 263.23 g/mol. Its IUPAC name is 3-(2-oxo-1,3-benzoxathiol-7-yl)-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(2-oxo-1,3-benzoxathiol-7-yl)-1,2-oxazole-5-carboxylic acid
PubChem CID117411899
Molecular FormulaC11H5NO5S
Molecular Weight263.23 g/mol
Exact Mass262.99
IUPAC Name3-(2-oxo-1,3-benzoxathiol-7-yl)-1,2-oxazole-5-carboxylic acid
SMILESO=C(O)c1cc(-c2cccc3sc(=O)oc23)no1
InChIInChI=1S/C11H5NO5S/c13-10(14)7-4-6(12-17-7)5-2-1-3-8-9(5)16-11(15)18-8/h1-4H,(H,13,14)
InChIKeyJTUJSGZDDOPFBZ-UHFFFAOYSA-N
XLogP2.21
TPSA93.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.23
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-(2-oxo-1,3-benzoxathiol-7-yl)-1,2-oxazole-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2-oxo-1,3-benzoxathiol-7-yl)-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-(2-oxo-1,3-benzoxathiol-7-yl)-1,2-oxazole-5-carboxylic acid (CID 117411899) is 3-(2-oxo-1,3-benzoxathiol-7-yl)-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-(2-oxo-1,3-benzoxathiol-7-yl)-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-(2-oxo-1,3-benzoxathiol-7-yl)-1,2-oxazole-5-carboxylic acid is O=C(O)c1cc(-c2cccc3sc(=O)oc23)no1.
What is the InChIKey of 3-(2-oxo-1,3-benzoxathiol-7-yl)-1,2-oxazole-5-carboxylic acid?
The InChIKey is JTUJSGZDDOPFBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5NO5S/c13-10(14)7-4-6(12-17-7)5-2-1-3-8-9(5)16-11(15)18-8/h1-4H,(H,13,14).
What are the key properties of 3-(2-oxo-1,3-benzoxathiol-7-yl)-1,2-oxazole-5-carboxylic acid?
3-(2-oxo-1,3-benzoxathiol-7-yl)-1,2-oxazole-5-carboxylic acid has a molecular weight of 263.23 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxo-1,3-benzoxathiol-7-yl)-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 117411899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).