3-[5-(thiophen-2-ylmethyl)-1,2,4,3-trioxazolidin-3-yl]benzoic acid

C13H11NO5S — CID 87459363

IUPAC3-[5-(thiophen-2-ylmethyl)-1,2,4,3-trioxazolidin-3-yl]benzoic acid
SMILESO=C(O)c1cccc(N2OOC(Cc3cccs3)O2)c1
InChIInChI=1S/C13H11NO5S/c15-13(16)9-3-1-4-10(7-9)14-17-12(18-19-14)8-11-5-2-6-20-11/h1-7,12H,8H2,(H,15,16)
InChIKeyHRDHZCFSLBZQIQ-UHFFFAOYSA-N
MW293.30 g/mol
LogP2.63
Rot. Bonds4

About 3-[5-(thiophen-2-ylmethyl)-1,2,4,3-trioxazolidin-3-yl]benzoic acid

3-[5-(thiophen-2-ylmethyl)-1,2,4,3-trioxazolidin-3-yl]benzoic acid (PubChem CID 87459363) has the molecular formula C13H11NO5S and a molecular weight of 293.30 g/mol. Its IUPAC name is 3-[5-(thiophen-2-ylmethyl)-1,2,4,3-trioxazolidin-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-(thiophen-2-ylmethyl)-1,2,4,3-trioxazolidin-3-yl]benzoic acid
PubChem CID87459363
Molecular FormulaC13H11NO5S
Molecular Weight293.30 g/mol
Exact Mass293.04
IUPAC Name3-[5-(thiophen-2-ylmethyl)-1,2,4,3-trioxazolidin-3-yl]benzoic acid
SMILESO=C(O)c1cccc(N2OOC(Cc3cccs3)O2)c1
InChIInChI=1S/C13H11NO5S/c15-13(16)9-3-1-4-10(7-9)14-17-12(18-19-14)8-11-5-2-6-20-11/h1-7,12H,8H2,(H,15,16)
InChIKeyHRDHZCFSLBZQIQ-UHFFFAOYSA-N
XLogP2.63
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.30
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[5-(thiophen-2-ylmethyl)-1,2,4,3-trioxazolidin-3-yl]benzoic 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-[5-(thiophen-2-ylmethyl)-1,2,4,3-trioxazolidin-3-yl]benzoic acid?
The IUPAC name of 3-[5-(thiophen-2-ylmethyl)-1,2,4,3-trioxazolidin-3-yl]benzoic acid (CID 87459363) is 3-[5-(thiophen-2-ylmethyl)-1,2,4,3-trioxazolidin-3-yl]benzoic acid.
What is the SMILES notation for 3-[5-(thiophen-2-ylmethyl)-1,2,4,3-trioxazolidin-3-yl]benzoic acid?
The canonical SMILES for 3-[5-(thiophen-2-ylmethyl)-1,2,4,3-trioxazolidin-3-yl]benzoic acid is O=C(O)c1cccc(N2OOC(Cc3cccs3)O2)c1.
What is the InChIKey of 3-[5-(thiophen-2-ylmethyl)-1,2,4,3-trioxazolidin-3-yl]benzoic acid?
The InChIKey is HRDHZCFSLBZQIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO5S/c15-13(16)9-3-1-4-10(7-9)14-17-12(18-19-14)8-11-5-2-6-20-11/h1-7,12H,8H2,(H,15,16).
What are the key properties of 3-[5-(thiophen-2-ylmethyl)-1,2,4,3-trioxazolidin-3-yl]benzoic acid?
3-[5-(thiophen-2-ylmethyl)-1,2,4,3-trioxazolidin-3-yl]benzoic acid has a molecular weight of 293.30 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(thiophen-2-ylmethyl)-1,2,4,3-trioxazolidin-3-yl]benzoic acid is sourced from PubChem (CID 87459363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).