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

C17H14N2O4S — CID 2221957

IUPAC3-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoic acid
SMILESO=C(O)c1cccc(CSc2nnc(COc3ccccc3)o2)c1
InChIInChI=1S/C17H14N2O4S/c20-16(21)13-6-4-5-12(9-13)11-24-17-19-18-15(23-17)10-22-14-7-2-1-3-8-14/h1-9H,10-11H2,(H,20,21)
InChIKeyBLLJEUIVRRMEGN-UHFFFAOYSA-N
MW342.38 g/mol
LogP3.64
Rot. Bonds7

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

3-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoic acid (PubChem CID 2221957) has the molecular formula C17H14N2O4S and a molecular weight of 342.38 g/mol. Its IUPAC name is 3-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name3-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoic acid
PubChem CID2221957
Molecular FormulaC17H14N2O4S
Molecular Weight342.38 g/mol
Exact Mass342.07
IUPAC Name3-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoic acid
SMILESO=C(O)c1cccc(CSc2nnc(COc3ccccc3)o2)c1
InChIInChI=1S/C17H14N2O4S/c20-16(21)13-6-4-5-12(9-13)11-24-17-19-18-15(23-17)10-22-14-7-2-1-3-8-14/h1-9H,10-11H2,(H,20,21)
InChIKeyBLLJEUIVRRMEGN-UHFFFAOYSA-N
XLogP3.64
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]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-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoic acid?
The IUPAC name of 3-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoic acid (CID 2221957) is 3-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoic acid.
What is the SMILES notation for 3-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoic acid?
The canonical SMILES for 3-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoic acid is O=C(O)c1cccc(CSc2nnc(COc3ccccc3)o2)c1.
What is the InChIKey of 3-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoic acid?
The InChIKey is BLLJEUIVRRMEGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O4S/c20-16(21)13-6-4-5-12(9-13)11-24-17-19-18-15(23-17)10-22-14-7-2-1-3-8-14/h1-9H,10-11H2,(H,20,21).
What are the key properties of 3-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoic acid?
3-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoic acid has a molecular weight of 342.38 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(phenoxymethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoic acid is sourced from PubChem (CID 2221957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).