3-(1H-benzimidazol-2-ylmethylsulfanyl)-1-(3-chlorophenyl)pyrrolidine-2,5-dione

C18H14ClN3O2S — CID 2953031

IUPAC3-(1H-benzimidazol-2-ylmethylsulfanyl)-1-(3-chlorophenyl)pyrrolidine-2,5-dione
SMILESO=C1CC(SCc2nc3ccccc3[nH]2)C(=O)N1c1cccc(Cl)c1
InChIInChI=1S/C18H14ClN3O2S/c19-11-4-3-5-12(8-11)22-17(23)9-15(18(22)24)25-10-16-20-13-6-1-2-7-14(13)21-16/h1-8,15H,9-10H2,(H,20,21)
InChIKeyXSRONAZDLKKXHT-UHFFFAOYSA-N
MW371.85 g/mol
LogP3.78
Rot. Bonds4

About 3-(1H-benzimidazol-2-ylmethylsulfanyl)-1-(3-chlorophenyl)pyrrolidine-2,5-dione

3-(1H-benzimidazol-2-ylmethylsulfanyl)-1-(3-chlorophenyl)pyrrolidine-2,5-dione (PubChem CID 2953031) has the molecular formula C18H14ClN3O2S and a molecular weight of 371.85 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-ylmethylsulfanyl)-1-(3-chlorophenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-(1H-benzimidazol-2-ylmethylsulfanyl)-1-(3-chlorophenyl)pyrrolidine-2,5-dione
PubChem CID2953031
Molecular FormulaC18H14ClN3O2S
Molecular Weight371.85 g/mol
Exact Mass371.05
IUPAC Name3-(1H-benzimidazol-2-ylmethylsulfanyl)-1-(3-chlorophenyl)pyrrolidine-2,5-dione
SMILESO=C1CC(SCc2nc3ccccc3[nH]2)C(=O)N1c1cccc(Cl)c1
InChIInChI=1S/C18H14ClN3O2S/c19-11-4-3-5-12(8-11)22-17(23)9-15(18(22)24)25-10-16-20-13-6-1-2-7-14(13)21-16/h1-8,15H,9-10H2,(H,20,21)
InChIKeyXSRONAZDLKKXHT-UHFFFAOYSA-N
XLogP3.78
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.85
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-benzimidazol-2-ylmethylsulfanyl)-1-(3-chlorophenyl)pyrrolidine-2,5-dione?
The IUPAC name of 3-(1H-benzimidazol-2-ylmethylsulfanyl)-1-(3-chlorophenyl)pyrrolidine-2,5-dione (CID 2953031) is 3-(1H-benzimidazol-2-ylmethylsulfanyl)-1-(3-chlorophenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-(1H-benzimidazol-2-ylmethylsulfanyl)-1-(3-chlorophenyl)pyrrolidine-2,5-dione?
The canonical SMILES for 3-(1H-benzimidazol-2-ylmethylsulfanyl)-1-(3-chlorophenyl)pyrrolidine-2,5-dione is O=C1CC(SCc2nc3ccccc3[nH]2)C(=O)N1c1cccc(Cl)c1.
What is the InChIKey of 3-(1H-benzimidazol-2-ylmethylsulfanyl)-1-(3-chlorophenyl)pyrrolidine-2,5-dione?
The InChIKey is XSRONAZDLKKXHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN3O2S/c19-11-4-3-5-12(8-11)22-17(23)9-15(18(22)24)25-10-16-20-13-6-1-2-7-14(13)21-16/h1-8,15H,9-10H2,(H,20,21).
What are the key properties of 3-(1H-benzimidazol-2-ylmethylsulfanyl)-1-(3-chlorophenyl)pyrrolidine-2,5-dione?
3-(1H-benzimidazol-2-ylmethylsulfanyl)-1-(3-chlorophenyl)pyrrolidine-2,5-dione has a molecular weight of 371.85 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-benzimidazol-2-ylmethylsulfanyl)-1-(3-chlorophenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 2953031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).