3-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]benzoic acid

C13H12N2O4S — CID 79965813

IUPAC3-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2nc(C3CSCCO3)no2)c1
InChIInChI=1S/C13H12N2O4S/c16-13(17)9-3-1-2-8(6-9)12-14-11(15-19-12)10-7-20-5-4-18-10/h1-3,6,10H,4-5,7H2,(H,16,17)
InChIKeyUZIBQGXVPNTMDJ-UHFFFAOYSA-N
MW292.32 g/mol
LogP2.24
Rot. Bonds3

About 3-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]benzoic acid

3-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]benzoic acid (PubChem CID 79965813) has the molecular formula C13H12N2O4S and a molecular weight of 292.32 g/mol. Its IUPAC name is 3-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]benzoic acid.

Molecular Properties

Compound Name3-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]benzoic acid
PubChem CID79965813
Molecular FormulaC13H12N2O4S
Molecular Weight292.32 g/mol
Exact Mass292.05
IUPAC Name3-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2nc(C3CSCCO3)no2)c1
InChIInChI=1S/C13H12N2O4S/c16-13(17)9-3-1-2-8(6-9)12-14-11(15-19-12)10-7-20-5-4-18-10/h1-3,6,10H,4-5,7H2,(H,16,17)
InChIKeyUZIBQGXVPNTMDJ-UHFFFAOYSA-N
XLogP2.24
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]benzoic acid?
The IUPAC name of 3-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]benzoic acid (CID 79965813) is 3-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]benzoic acid.
What is the SMILES notation for 3-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]benzoic acid?
The canonical SMILES for 3-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]benzoic acid is O=C(O)c1cccc(-c2nc(C3CSCCO3)no2)c1.
What is the InChIKey of 3-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]benzoic acid?
The InChIKey is UZIBQGXVPNTMDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4S/c16-13(17)9-3-1-2-8(6-9)12-14-11(15-19-12)10-7-20-5-4-18-10/h1-3,6,10H,4-5,7H2,(H,16,17).
What are the key properties of 3-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]benzoic acid?
3-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]benzoic acid has a molecular weight of 292.32 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]benzoic acid is sourced from PubChem (CID 79965813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).