phenyl 2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetate

C15H11N3O3S — CID 652002

IUPACphenyl 2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetate
SMILESO=C(CSc1nnc(-c2cccnc2)o1)Oc1ccccc1
InChIInChI=1S/C15H11N3O3S/c19-13(20-12-6-2-1-3-7-12)10-22-15-18-17-14(21-15)11-5-4-8-16-9-11/h1-9H,10H2
InChIKeyPGIWUEIJAVXYGU-UHFFFAOYSA-N
MW313.34 g/mol
LogP2.83
Rot. Bonds5

About phenyl 2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetate

phenyl 2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetate (PubChem CID 652002) has the molecular formula C15H11N3O3S and a molecular weight of 313.34 g/mol. Its IUPAC name is phenyl 2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetate.

Molecular Properties

Compound Namephenyl 2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetate
PubChem CID652002
Molecular FormulaC15H11N3O3S
Molecular Weight313.34 g/mol
Exact Mass313.05
IUPAC Namephenyl 2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetate
SMILESO=C(CSc1nnc(-c2cccnc2)o1)Oc1ccccc1
InChIInChI=1S/C15H11N3O3S/c19-13(20-12-6-2-1-3-7-12)10-22-15-18-17-14(21-15)11-5-4-8-16-9-11/h1-9H,10H2
InChIKeyPGIWUEIJAVXYGU-UHFFFAOYSA-N
XLogP2.83
TPSA78.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenyl 2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetate?
The IUPAC name of phenyl 2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetate (CID 652002) is phenyl 2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetate.
What is the SMILES notation for phenyl 2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetate?
The canonical SMILES for phenyl 2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetate is O=C(CSc1nnc(-c2cccnc2)o1)Oc1ccccc1.
What is the InChIKey of phenyl 2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetate?
The InChIKey is PGIWUEIJAVXYGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O3S/c19-13(20-12-6-2-1-3-7-12)10-22-15-18-17-14(21-15)11-5-4-8-16-9-11/h1-9H,10H2.
What are the key properties of phenyl 2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetate?
phenyl 2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetate has a molecular weight of 313.34 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetate is sourced from PubChem (CID 652002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).