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

C15H11N3O3S — CID 963533

IUPAC4-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoic acid
SMILESO=C(O)c1ccc(CSc2nnc(-c3ccncc3)o2)cc1
InChIInChI=1S/C15H11N3O3S/c19-14(20)12-3-1-10(2-4-12)9-22-15-18-17-13(21-15)11-5-7-16-8-6-11/h1-8H,9H2,(H,19,20)
InChIKeyNIOMFYFRNRJACO-UHFFFAOYSA-N
MW313.34 g/mol
LogP3.12
Rot. Bonds5

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

4-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoic acid (PubChem CID 963533) has the molecular formula C15H11N3O3S and a molecular weight of 313.34 g/mol. Its IUPAC name is 4-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name4-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoic acid
PubChem CID963533
Molecular FormulaC15H11N3O3S
Molecular Weight313.34 g/mol
Exact Mass313.05
IUPAC Name4-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoic acid
SMILESO=C(O)c1ccc(CSc2nnc(-c3ccncc3)o2)cc1
InChIInChI=1S/C15H11N3O3S/c19-14(20)12-3-1-10(2-4-12)9-22-15-18-17-13(21-15)11-5-7-16-8-6-11/h1-8H,9H2,(H,19,20)
InChIKeyNIOMFYFRNRJACO-UHFFFAOYSA-N
XLogP3.12
TPSA89.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[(5-pyridin-4-yl-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 4-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoic acid?
The IUPAC name of 4-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoic acid (CID 963533) is 4-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoic acid.
What is the SMILES notation for 4-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoic acid?
The canonical SMILES for 4-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoic acid is O=C(O)c1ccc(CSc2nnc(-c3ccncc3)o2)cc1.
What is the InChIKey of 4-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoic acid?
The InChIKey is NIOMFYFRNRJACO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O3S/c19-14(20)12-3-1-10(2-4-12)9-22-15-18-17-13(21-15)11-5-7-16-8-6-11/h1-8H,9H2,(H,19,20).
What are the key properties of 4-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoic acid?
4-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoic acid has a molecular weight of 313.34 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoic acid is sourced from PubChem (CID 963533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).