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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Related Compounds

Phenyl 3-pyridinecarboxylate
CID 77018
5-[5-[(Phenylmethyl)thio]-1,3,4-oxadiazol-2-yl]-2-(2,2,2-trifluoroethoxy)pyridine
CID 2746462
N-(3-methoxyphenyl)-2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 7559267
3-[5-(3-Phenyl-allylsulfanyl)-[1,3,4]oxadiazol-2-yl]-pyridine
CID 1581526
3-[5-(Prop-2-en-1-ylsulfanyl)-1,3,4-oxadiazol-2-yl]pyridine
CID 4920344
2-[(4-Fluorophenyl)methylsulfanyl]-5-pyridin-3-yl-1,3,4-oxadiazole
CID 1155333
3-[5-(4-Methyl-benzylsulfanyl)-[1,3,4]oxadiazol-2-yl]-pyridine
CID 3135481
2-[(4-Methoxyphenyl)methylsulfanyl]-5-pyridin-4-yl-1,3,4-oxadiazole
CID 76321807
2-[6-(2,2,2-Trifluoroethoxy)-3-pyridinyl]-5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole
CID 2746465
3-[5-(3-Methoxy-phenyl)-[1,3,4]oxadiazol-2-ylsulfanylmethyl]-pyridine
CID 647696
N'-{[4-(methyloxy)phenyl]carbonyl}-2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetohydrazide
CID 1136149
2-[(2-Fluorophenyl)methylsulfanyl]-5-pyridin-3-yl-1,3,4-oxadiazole
CID 1155332

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).