1-[4-(1H-benzimidazol-2-ylsulfanylmethyl)phenyl]pyrrolidine-2,5-dione

C18H15N3O2S — CID 604704

IUPAC1-[4-(1H-benzimidazol-2-ylsulfanylmethyl)phenyl]pyrrolidine-2,5-dione
SMILESO=C1CCC(=O)N1c1ccc(CSc2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C18H15N3O2S/c22-16-9-10-17(23)21(16)13-7-5-12(6-8-13)11-24-18-19-14-3-1-2-4-15(14)20-18/h1-8H,9-11H2,(H,19,20)
InChIKeyGPLAIZANQYKUPM-UHFFFAOYSA-N
MW337.40 g/mol
LogP3.51
Rot. Bonds4

About 1-[4-(1H-benzimidazol-2-ylsulfanylmethyl)phenyl]pyrrolidine-2,5-dione

1-[4-(1H-benzimidazol-2-ylsulfanylmethyl)phenyl]pyrrolidine-2,5-dione (PubChem CID 604704) has the molecular formula C18H15N3O2S and a molecular weight of 337.40 g/mol. Its IUPAC name is 1-[4-(1H-benzimidazol-2-ylsulfanylmethyl)phenyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[4-(1H-benzimidazol-2-ylsulfanylmethyl)phenyl]pyrrolidine-2,5-dione
PubChem CID604704
Molecular FormulaC18H15N3O2S
Molecular Weight337.40 g/mol
Exact Mass337.09
IUPAC Name1-[4-(1H-benzimidazol-2-ylsulfanylmethyl)phenyl]pyrrolidine-2,5-dione
SMILESO=C1CCC(=O)N1c1ccc(CSc2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C18H15N3O2S/c22-16-9-10-17(23)21(16)13-7-5-12(6-8-13)11-24-18-19-14-3-1-2-4-15(14)20-18/h1-8H,9-11H2,(H,19,20)
InChIKeyGPLAIZANQYKUPM-UHFFFAOYSA-N
XLogP3.51
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-Benzylthiobenzimidazole
CID 416770
1-[(1H-benzimidazol-2-ylthio)acetyl]-N-(1,1'-biphenyl-2-yl)-L-prolinamide
CID 44454577
2-(1H-benzimidazol-2-ylsulfanyl)-N-benzylacetamide
CID 721830
N-(4-cyanophenyl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 776782
Acetamide, 2-(1H-benzimidazol-2-ylthio)-N-phenyl-
CID 207449
1-(4-(1H-Benzimidazol-2-yl)phenyl)-1H-pyrrole-2,5-dione
CID 117909
4-(1H-benzimidazol-2-ylsulfanyl)butanamide
CID 2108955
3-(1H-Benzoimidazol-2-ylmethylsulfanyl)-1-(4-chloro-phenyl)-pyrrolidine-2,5-dione
CID 2951422
2-(1H-benzimidazol-2-ylsulfanyl)-N-(4-fluorobenzyl)acetamide
CID 2080354
4-[[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzamide
CID 2119148
N-butyl-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 2433271
2-[(5-methyl-1H-benzimidazol-2-yl)thio]-1-(4-phenylpiperazino)ethan-1-one
CID 2810019

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1H-benzimidazol-2-ylsulfanylmethyl)phenyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[4-(1H-benzimidazol-2-ylsulfanylmethyl)phenyl]pyrrolidine-2,5-dione (CID 604704) is 1-[4-(1H-benzimidazol-2-ylsulfanylmethyl)phenyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[4-(1H-benzimidazol-2-ylsulfanylmethyl)phenyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[4-(1H-benzimidazol-2-ylsulfanylmethyl)phenyl]pyrrolidine-2,5-dione is O=C1CCC(=O)N1c1ccc(CSc2nc3ccccc3[nH]2)cc1.
What is the InChIKey of 1-[4-(1H-benzimidazol-2-ylsulfanylmethyl)phenyl]pyrrolidine-2,5-dione?
The InChIKey is GPLAIZANQYKUPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O2S/c22-16-9-10-17(23)21(16)13-7-5-12(6-8-13)11-24-18-19-14-3-1-2-4-15(14)20-18/h1-8H,9-11H2,(H,19,20).
What are the key properties of 1-[4-(1H-benzimidazol-2-ylsulfanylmethyl)phenyl]pyrrolidine-2,5-dione?
1-[4-(1H-benzimidazol-2-ylsulfanylmethyl)phenyl]pyrrolidine-2,5-dione has a molecular weight of 337.40 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1H-benzimidazol-2-ylsulfanylmethyl)phenyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 604704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).