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

C12H9NO5S — CID 87459717

IUPAC3-(5-thiophen-2-yl-1,2,4,3-trioxazolidin-3-yl)benzoic acid
SMILESO=C(O)c1cccc(N2OOC(c3cccs3)O2)c1
InChIInChI=1S/C12H9NO5S/c14-11(15)8-3-1-4-9(7-8)13-16-12(17-18-13)10-5-2-6-19-10/h1-7,12H,(H,14,15)
InChIKeyGRXQMUDWOYPDGK-UHFFFAOYSA-N
MW279.27 g/mol
LogP2.76
Rot. Bonds3

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

3-(5-thiophen-2-yl-1,2,4,3-trioxazolidin-3-yl)benzoic acid (PubChem CID 87459717) has the molecular formula C12H9NO5S and a molecular weight of 279.27 g/mol. Its IUPAC name is 3-(5-thiophen-2-yl-1,2,4,3-trioxazolidin-3-yl)benzoic acid.

Molecular Properties

Compound Name3-(5-thiophen-2-yl-1,2,4,3-trioxazolidin-3-yl)benzoic acid
PubChem CID87459717
Molecular FormulaC12H9NO5S
Molecular Weight279.27 g/mol
Exact Mass279.02
IUPAC Name3-(5-thiophen-2-yl-1,2,4,3-trioxazolidin-3-yl)benzoic acid
SMILESO=C(O)c1cccc(N2OOC(c3cccs3)O2)c1
InChIInChI=1S/C12H9NO5S/c14-11(15)8-3-1-4-9(7-8)13-16-12(17-18-13)10-5-2-6-19-10/h1-7,12H,(H,14,15)
InChIKeyGRXQMUDWOYPDGK-UHFFFAOYSA-N
XLogP2.76
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.27
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(5-thiophen-2-yl-1,2,4,3-trioxazolidin-3-yl)benzoic acid?
The IUPAC name of 3-(5-thiophen-2-yl-1,2,4,3-trioxazolidin-3-yl)benzoic acid (CID 87459717) is 3-(5-thiophen-2-yl-1,2,4,3-trioxazolidin-3-yl)benzoic acid.
What is the SMILES notation for 3-(5-thiophen-2-yl-1,2,4,3-trioxazolidin-3-yl)benzoic acid?
The canonical SMILES for 3-(5-thiophen-2-yl-1,2,4,3-trioxazolidin-3-yl)benzoic acid is O=C(O)c1cccc(N2OOC(c3cccs3)O2)c1.
What is the InChIKey of 3-(5-thiophen-2-yl-1,2,4,3-trioxazolidin-3-yl)benzoic acid?
The InChIKey is GRXQMUDWOYPDGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO5S/c14-11(15)8-3-1-4-9(7-8)13-16-12(17-18-13)10-5-2-6-19-10/h1-7,12H,(H,14,15).
What are the key properties of 3-(5-thiophen-2-yl-1,2,4,3-trioxazolidin-3-yl)benzoic acid?
3-(5-thiophen-2-yl-1,2,4,3-trioxazolidin-3-yl)benzoic acid has a molecular weight of 279.27 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-thiophen-2-yl-1,2,4,3-trioxazolidin-3-yl)benzoic acid is sourced from PubChem (CID 87459717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).