1-(5-phenyl-1,3,4-oxadiazol-2-yl)-4-sulfanylpyrrolidin-2-one

C12H11N3O2S — CID 168710808

IUPAC1-(5-phenyl-1,3,4-oxadiazol-2-yl)-4-sulfanylpyrrolidin-2-one
SMILESO=C1CC(S)CN1c1nnc(-c2ccccc2)o1
InChIInChI=1S/C12H11N3O2S/c16-10-6-9(18)7-15(10)12-14-13-11(17-12)8-4-2-1-3-5-8/h1-5,9,18H,6-7H2
InChIKeyKMLFFCZSAXWYAN-UHFFFAOYSA-N
MW261.31 g/mol
LogP1.77
Rot. Bonds2

About 1-(5-phenyl-1,3,4-oxadiazol-2-yl)-4-sulfanylpyrrolidin-2-one

1-(5-phenyl-1,3,4-oxadiazol-2-yl)-4-sulfanylpyrrolidin-2-one (PubChem CID 168710808) has the molecular formula C12H11N3O2S and a molecular weight of 261.31 g/mol. Its IUPAC name is 1-(5-phenyl-1,3,4-oxadiazol-2-yl)-4-sulfanylpyrrolidin-2-one.

Molecular Properties

Compound Name1-(5-phenyl-1,3,4-oxadiazol-2-yl)-4-sulfanylpyrrolidin-2-one
PubChem CID168710808
Molecular FormulaC12H11N3O2S
Molecular Weight261.31 g/mol
Exact Mass261.06
IUPAC Name1-(5-phenyl-1,3,4-oxadiazol-2-yl)-4-sulfanylpyrrolidin-2-one
SMILESO=C1CC(S)CN1c1nnc(-c2ccccc2)o1
InChIInChI=1S/C12H11N3O2S/c16-10-6-9(18)7-15(10)12-14-13-11(17-12)8-4-2-1-3-5-8/h1-5,9,18H,6-7H2
InChIKeyKMLFFCZSAXWYAN-UHFFFAOYSA-N
XLogP1.77
TPSA59.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.31
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)-4-sulfanylpyrrolidin-2-one
CID 168710813
1-(4-phenylphenyl)-4-sulfanylpyrrolidin-2-one
CID 168709962
1-(5-phenyl-1,3,4-oxadiazol-2-yl)pyrrolidine-2,5-dione
CID 121013526
1-[5-(4-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 168698630
4-(hydroxymethyl)-1-[5-(4-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]pyrrolidin-2-one
CID 168664338
4-ethenyl-1-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-2-one
CID 168686728
1-[5-(4-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168716315
1-[4-(1,3,4-oxadiazol-2-yl)phenyl]-4-sulfanylpyrrolidin-2-one
CID 168709965
1-(2-chlorophenyl)-4-sulfanylpyrrolidin-2-one
CID 168710154
S-[1-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168707477
1-(5-methyl-4-phenyl-1H-pyrazol-3-yl)-4-sulfanylpyrrolidin-2-one
CID 168709129
3-(2-oxo-4-sulfanylpyrrolidin-1-yl)-1-benzofuran-2-carbonitrile
CID 168710296

Frequently Asked Questions

What is the IUPAC name of 1-(5-phenyl-1,3,4-oxadiazol-2-yl)-4-sulfanylpyrrolidin-2-one?
The IUPAC name of 1-(5-phenyl-1,3,4-oxadiazol-2-yl)-4-sulfanylpyrrolidin-2-one (CID 168710808) is 1-(5-phenyl-1,3,4-oxadiazol-2-yl)-4-sulfanylpyrrolidin-2-one.
What is the SMILES notation for 1-(5-phenyl-1,3,4-oxadiazol-2-yl)-4-sulfanylpyrrolidin-2-one?
The canonical SMILES for 1-(5-phenyl-1,3,4-oxadiazol-2-yl)-4-sulfanylpyrrolidin-2-one is O=C1CC(S)CN1c1nnc(-c2ccccc2)o1.
What is the InChIKey of 1-(5-phenyl-1,3,4-oxadiazol-2-yl)-4-sulfanylpyrrolidin-2-one?
The InChIKey is KMLFFCZSAXWYAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2S/c16-10-6-9(18)7-15(10)12-14-13-11(17-12)8-4-2-1-3-5-8/h1-5,9,18H,6-7H2.
What are the key properties of 1-(5-phenyl-1,3,4-oxadiazol-2-yl)-4-sulfanylpyrrolidin-2-one?
1-(5-phenyl-1,3,4-oxadiazol-2-yl)-4-sulfanylpyrrolidin-2-one has a molecular weight of 261.31 g/mol, XLogP of 1.77, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-phenyl-1,3,4-oxadiazol-2-yl)-4-sulfanylpyrrolidin-2-one is sourced from PubChem (CID 168710808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).