3-[2-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione

C19H16FN3O2S — CID 2962745

IUPAC3-[2-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione
SMILESO=C1CC(SCCc2nc3ccccc3[nH]2)C(=O)N1c1ccc(F)cc1
InChIInChI=1S/C19H16FN3O2S/c20-12-5-7-13(8-6-12)23-18(24)11-16(19(23)25)26-10-9-17-21-14-3-1-2-4-15(14)22-17/h1-8,16H,9-11H2,(H,21,22)
InChIKeyIRAKHFGGYZPNQQ-UHFFFAOYSA-N
MW369.42 g/mol
LogP3.31
Rot. Bonds5

About 3-[2-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione

3-[2-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione (PubChem CID 2962745) has the molecular formula C19H16FN3O2S and a molecular weight of 369.42 g/mol. Its IUPAC name is 3-[2-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[2-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione
PubChem CID2962745
Molecular FormulaC19H16FN3O2S
Molecular Weight369.42 g/mol
Exact Mass369.09
IUPAC Name3-[2-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione
SMILESO=C1CC(SCCc2nc3ccccc3[nH]2)C(=O)N1c1ccc(F)cc1
InChIInChI=1S/C19H16FN3O2S/c20-12-5-7-13(8-6-12)23-18(24)11-16(19(23)25)26-10-9-17-21-14-3-1-2-4-15(14)22-17/h1-8,16H,9-11H2,(H,21,22)
InChIKeyIRAKHFGGYZPNQQ-UHFFFAOYSA-N
XLogP3.31
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 53.31
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-[2-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione?
The IUPAC name of 3-[2-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione (CID 2962745) is 3-[2-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-[2-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione?
The canonical SMILES for 3-[2-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione is O=C1CC(SCCc2nc3ccccc3[nH]2)C(=O)N1c1ccc(F)cc1.
What is the InChIKey of 3-[2-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione?
The InChIKey is IRAKHFGGYZPNQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN3O2S/c20-12-5-7-13(8-6-12)23-18(24)11-16(19(23)25)26-10-9-17-21-14-3-1-2-4-15(14)22-17/h1-8,16H,9-11H2,(H,21,22).
What are the key properties of 3-[2-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione?
3-[2-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione has a molecular weight of 369.42 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1H-benzimidazol-2-yl)ethylsulfanyl]-1-(4-fluorophenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 2962745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).