S-[1-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-5-oxopyrrolidin-3-yl] ethanethioate

C14H12ClN3O3S — CID 168707477

IUPACS-[1-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(c2nnc(-c3ccc(Cl)cc3)o2)C1
InChIInChI=1S/C14H12ClN3O3S/c1-8(19)22-11-6-12(20)18(7-11)14-17-16-13(21-14)9-2-4-10(15)5-3-9/h2-5,11H,6-7H2,1H3
InChIKeyDVDLQJIAQMMKKO-UHFFFAOYSA-N
MW337.79 g/mol
LogP2.78
Rot. Bonds3

About S-[1-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-5-oxopyrrolidin-3-yl] ethanethioate

S-[1-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-5-oxopyrrolidin-3-yl] ethanethioate (PubChem CID 168707477) has the molecular formula C14H12ClN3O3S and a molecular weight of 337.79 g/mol. Its IUPAC name is S-[1-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-5-oxopyrrolidin-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[1-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-5-oxopyrrolidin-3-yl] ethanethioate
PubChem CID168707477
Molecular FormulaC14H12ClN3O3S
Molecular Weight337.79 g/mol
Exact Mass337.03
IUPAC NameS-[1-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(c2nnc(-c3ccc(Cl)cc3)o2)C1
InChIInChI=1S/C14H12ClN3O3S/c1-8(19)22-11-6-12(20)18(7-11)14-17-16-13(21-14)9-2-4-10(15)5-3-9/h2-5,11H,6-7H2,1H3
InChIKeyDVDLQJIAQMMKKO-UHFFFAOYSA-N
XLogP2.78
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.79
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

S-[5-oxo-1-[5-(oxolan-2-yl)-1,3,4-oxadiazol-2-yl]pyrrolidin-3-yl] ethanethioate
CID 168704593
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
S-[1-(2,6-dichloro-4-pyridinyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168707114
S-[1-(2-chloro-6-methyl-3-pyridinyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705628
S-[1-(5,6-dichloropyrimidin-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706955
S-[1-(2,5-difluorophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706507
S-[1-(3-chloro-5-methylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705693
S-[1-(2-chloro-4-iodophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706787
S-[1-(5-chloro-2-methyl-3-pyridinyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705434
S-[1-(5-iodopyrimidin-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706917
S-[1-(2-amino-3,5-dichlorophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168707102

Frequently Asked Questions

What is the IUPAC name of S-[1-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-5-oxopyrrolidin-3-yl] ethanethioate?
The IUPAC name of S-[1-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-5-oxopyrrolidin-3-yl] ethanethioate (CID 168707477) is S-[1-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-5-oxopyrrolidin-3-yl] ethanethioate.
What is the SMILES notation for S-[1-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-5-oxopyrrolidin-3-yl] ethanethioate?
The canonical SMILES for S-[1-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-5-oxopyrrolidin-3-yl] ethanethioate is CC(=O)SC1CC(=O)N(c2nnc(-c3ccc(Cl)cc3)o2)C1.
What is the InChIKey of S-[1-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-5-oxopyrrolidin-3-yl] ethanethioate?
The InChIKey is DVDLQJIAQMMKKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O3S/c1-8(19)22-11-6-12(20)18(7-11)14-17-16-13(21-14)9-2-4-10(15)5-3-9/h2-5,11H,6-7H2,1H3.
What are the key properties of S-[1-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-5-oxopyrrolidin-3-yl] ethanethioate?
S-[1-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-5-oxopyrrolidin-3-yl] ethanethioate has a molecular weight of 337.79 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-5-oxopyrrolidin-3-yl] ethanethioate is sourced from PubChem (CID 168707477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).