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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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).