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

C15H11N3O3S — CID 1467980

IUPAC3-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoic acid
SMILESO=C(O)c1cccc(CSc2nnc(-c3cccnc3)o2)c1
InChIInChI=1S/C15H11N3O3S/c19-14(20)11-4-1-3-10(7-11)9-22-15-18-17-13(21-15)12-5-2-6-16-8-12/h1-8H,9H2,(H,19,20)
InChIKeyIOLMYMMSCOSNTM-UHFFFAOYSA-N
MW313.34 g/mol
LogP3.12
Rot. Bonds5

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

3-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoic acid (PubChem CID 1467980) has the molecular formula C15H11N3O3S and a molecular weight of 313.34 g/mol. Its IUPAC name is 3-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name3-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoic acid
PubChem CID1467980
Molecular FormulaC15H11N3O3S
Molecular Weight313.34 g/mol
Exact Mass313.05
IUPAC Name3-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoic acid
SMILESO=C(O)c1cccc(CSc2nnc(-c3cccnc3)o2)c1
InChIInChI=1S/C15H11N3O3S/c19-14(20)11-4-1-3-10(7-11)9-22-15-18-17-13(21-15)12-5-2-6-16-8-12/h1-8H,9H2,(H,19,20)
InChIKeyIOLMYMMSCOSNTM-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

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoic acid?
The IUPAC name of 3-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoic acid (CID 1467980) is 3-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoic acid.
What is the SMILES notation for 3-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoic acid?
The canonical SMILES for 3-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoic acid is O=C(O)c1cccc(CSc2nnc(-c3cccnc3)o2)c1.
What is the InChIKey of 3-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoic acid?
The InChIKey is IOLMYMMSCOSNTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O3S/c19-14(20)11-4-1-3-10(7-11)9-22-15-18-17-13(21-15)12-5-2-6-16-8-12/h1-8H,9H2,(H,19,20).
What are the key properties of 3-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoic acid?
3-[(5-pyridin-3-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 3-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoic acid is sourced from PubChem (CID 1467980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).