1-(3-chlorophenyl)-5-(4-chlorophenyl)-4-cyclopentylsulfanylpyrrolidine-2,3-dione

C21H19Cl2NO2S — CID 123153545

IUPAC1-(3-chlorophenyl)-5-(4-chlorophenyl)-4-cyclopentylsulfanylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2cccc(Cl)c2)C(c2ccc(Cl)cc2)C1SC1CCCC1
InChIInChI=1S/C21H19Cl2NO2S/c22-14-10-8-13(9-11-14)18-20(27-17-6-1-2-7-17)19(25)21(26)24(18)16-5-3-4-15(23)12-16/h3-5,8-12,17-18,20H,1-2,6-7H2
InChIKeyLCCLJXBLRYRSBI-UHFFFAOYSA-N
MW420.36 g/mol
LogP5.69
Rot. Bonds4

About 1-(3-chlorophenyl)-5-(4-chlorophenyl)-4-cyclopentylsulfanylpyrrolidine-2,3-dione

1-(3-chlorophenyl)-5-(4-chlorophenyl)-4-cyclopentylsulfanylpyrrolidine-2,3-dione (PubChem CID 123153545) has the molecular formula C21H19Cl2NO2S and a molecular weight of 420.36 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-5-(4-chlorophenyl)-4-cyclopentylsulfanylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name1-(3-chlorophenyl)-5-(4-chlorophenyl)-4-cyclopentylsulfanylpyrrolidine-2,3-dione
PubChem CID123153545
Molecular FormulaC21H19Cl2NO2S
Molecular Weight420.36 g/mol
Exact Mass419.05
IUPAC Name1-(3-chlorophenyl)-5-(4-chlorophenyl)-4-cyclopentylsulfanylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2cccc(Cl)c2)C(c2ccc(Cl)cc2)C1SC1CCCC1
InChIInChI=1S/C21H19Cl2NO2S/c22-14-10-8-13(9-11-14)18-20(27-17-6-1-2-7-17)19(25)21(26)24(18)16-5-3-4-15(23)12-16/h3-5,8-12,17-18,20H,1-2,6-7H2
InChIKeyLCCLJXBLRYRSBI-UHFFFAOYSA-N
XLogP5.69
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.36
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-5-(4-chlorophenyl)-4-cyclopentylsulfanylpyrrolidine-2,3-dione?
The IUPAC name of 1-(3-chlorophenyl)-5-(4-chlorophenyl)-4-cyclopentylsulfanylpyrrolidine-2,3-dione (CID 123153545) is 1-(3-chlorophenyl)-5-(4-chlorophenyl)-4-cyclopentylsulfanylpyrrolidine-2,3-dione.
What is the SMILES notation for 1-(3-chlorophenyl)-5-(4-chlorophenyl)-4-cyclopentylsulfanylpyrrolidine-2,3-dione?
The canonical SMILES for 1-(3-chlorophenyl)-5-(4-chlorophenyl)-4-cyclopentylsulfanylpyrrolidine-2,3-dione is O=C1C(=O)N(c2cccc(Cl)c2)C(c2ccc(Cl)cc2)C1SC1CCCC1.
What is the InChIKey of 1-(3-chlorophenyl)-5-(4-chlorophenyl)-4-cyclopentylsulfanylpyrrolidine-2,3-dione?
The InChIKey is LCCLJXBLRYRSBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2NO2S/c22-14-10-8-13(9-11-14)18-20(27-17-6-1-2-7-17)19(25)21(26)24(18)16-5-3-4-15(23)12-16/h3-5,8-12,17-18,20H,1-2,6-7H2.
What are the key properties of 1-(3-chlorophenyl)-5-(4-chlorophenyl)-4-cyclopentylsulfanylpyrrolidine-2,3-dione?
1-(3-chlorophenyl)-5-(4-chlorophenyl)-4-cyclopentylsulfanylpyrrolidine-2,3-dione has a molecular weight of 420.36 g/mol, XLogP of 5.69, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-5-(4-chlorophenyl)-4-cyclopentylsulfanylpyrrolidine-2,3-dione is sourced from PubChem (CID 123153545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).