1-[[5-[2-(2,6-dichlorophenoxy)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-one

C15H15Cl2N3O3S — CID 84602954

IUPAC1-[[5-[2-(2,6-dichlorophenoxy)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-one
SMILESO=C1CCCN1Cc1nnc(SCCOc2c(Cl)cccc2Cl)o1
InChIInChI=1S/C15H15Cl2N3O3S/c16-10-3-1-4-11(17)14(10)22-7-8-24-15-19-18-12(23-15)9-20-6-2-5-13(20)21/h1,3-4H,2,5-9H2
InChIKeyFSDNLXHRFAFREV-UHFFFAOYSA-N
MW388.28 g/mol
LogP3.67
Rot. Bonds7

About 1-[[5-[2-(2,6-dichlorophenoxy)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-one

1-[[5-[2-(2,6-dichlorophenoxy)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-one (PubChem CID 84602954) has the molecular formula C15H15Cl2N3O3S and a molecular weight of 388.28 g/mol. Its IUPAC name is 1-[[5-[2-(2,6-dichlorophenoxy)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[[5-[2-(2,6-dichlorophenoxy)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-one
PubChem CID84602954
Molecular FormulaC15H15Cl2N3O3S
Molecular Weight388.28 g/mol
Exact Mass387.02
IUPAC Name1-[[5-[2-(2,6-dichlorophenoxy)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-one
SMILESO=C1CCCN1Cc1nnc(SCCOc2c(Cl)cccc2Cl)o1
InChIInChI=1S/C15H15Cl2N3O3S/c16-10-3-1-4-11(17)14(10)22-7-8-24-15-19-18-12(23-15)9-20-6-2-5-13(20)21/h1,3-4H,2,5-9H2
InChIKeyFSDNLXHRFAFREV-UHFFFAOYSA-N
XLogP3.67
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.28
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-[2-(2,6-dichlorophenoxy)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-one?
The IUPAC name of 1-[[5-[2-(2,6-dichlorophenoxy)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-one (CID 84602954) is 1-[[5-[2-(2,6-dichlorophenoxy)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[[5-[2-(2,6-dichlorophenoxy)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-one?
The canonical SMILES for 1-[[5-[2-(2,6-dichlorophenoxy)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-one is O=C1CCCN1Cc1nnc(SCCOc2c(Cl)cccc2Cl)o1.
What is the InChIKey of 1-[[5-[2-(2,6-dichlorophenoxy)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-one?
The InChIKey is FSDNLXHRFAFREV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Cl2N3O3S/c16-10-3-1-4-11(17)14(10)22-7-8-24-15-19-18-12(23-15)9-20-6-2-5-13(20)21/h1,3-4H,2,5-9H2.
What are the key properties of 1-[[5-[2-(2,6-dichlorophenoxy)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-one?
1-[[5-[2-(2,6-dichlorophenoxy)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-one has a molecular weight of 388.28 g/mol, XLogP of 3.67, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[2-(2,6-dichlorophenoxy)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 84602954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).