3-(1H-benzimidazol-2-ylmethylsulfanyl)-1-(4-fluorophenyl)pyrrolidine-2,5-dione

C18H14FN3O2S — CID 2950022

IUPAC3-(1H-benzimidazol-2-ylmethylsulfanyl)-1-(4-fluorophenyl)pyrrolidine-2,5-dione
SMILESO=C1CC(SCc2nc3ccccc3[nH]2)C(=O)N1c1ccc(F)cc1
InChIInChI=1S/C18H14FN3O2S/c19-11-5-7-12(8-6-11)22-17(23)9-15(18(22)24)25-10-16-20-13-3-1-2-4-14(13)21-16/h1-8,15H,9-10H2,(H,20,21)
InChIKeyXJNWGZXILLHYJE-UHFFFAOYSA-N
MW355.39 g/mol
LogP3.27
Rot. Bonds4

About 3-(1H-benzimidazol-2-ylmethylsulfanyl)-1-(4-fluorophenyl)pyrrolidine-2,5-dione

3-(1H-benzimidazol-2-ylmethylsulfanyl)-1-(4-fluorophenyl)pyrrolidine-2,5-dione (PubChem CID 2950022) has the molecular formula C18H14FN3O2S and a molecular weight of 355.39 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-ylmethylsulfanyl)-1-(4-fluorophenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-(1H-benzimidazol-2-ylmethylsulfanyl)-1-(4-fluorophenyl)pyrrolidine-2,5-dione
PubChem CID2950022
Molecular FormulaC18H14FN3O2S
Molecular Weight355.39 g/mol
Exact Mass355.08
IUPAC Name3-(1H-benzimidazol-2-ylmethylsulfanyl)-1-(4-fluorophenyl)pyrrolidine-2,5-dione
SMILESO=C1CC(SCc2nc3ccccc3[nH]2)C(=O)N1c1ccc(F)cc1
InChIInChI=1S/C18H14FN3O2S/c19-11-5-7-12(8-6-11)22-17(23)9-15(18(22)24)25-10-16-20-13-3-1-2-4-14(13)21-16/h1-8,15H,9-10H2,(H,20,21)
InChIKeyXJNWGZXILLHYJE-UHFFFAOYSA-N
XLogP3.27
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 53.27
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

(3R)-3-ethylsulfanyl-1-(4-fluorophenyl)pyrrolidine-2,5-dione
CID 92639985
3-benzylsulfanyl-1-(4-methylphenyl)pyrrolidine-2,5-dione
CID 2888961
(3S)-3-benzylsulfanyl-1-(4-methylphenyl)pyrrolidine-2,5-dione
CID 875245
(3R)-3-(4-fluorophenyl)sulfanyl-1-phenylpyrrolidine-2,5-dione
CID 774602
(3R)-1-(4-fluorophenyl)-3-pyridin-2-ylsulfanylpyrrolidine-2,5-dione
CID 702871
1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-benzylsulfanylpyrrolidine-2,5-dione
CID 2928312
2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanyl-N-(4-fluorophenyl)acetamide
CID 3106521
3-[3-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylpropylsulfanyl]-1-phenylpyrrolidine-2,5-dione
CID 132966697
2-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanylacetic acid
CID 711215
3-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanyl-N-(4-fluorophenyl)propanamide
CID 7372003
1-[4-(1H-benzimidazole-2-carbonyl)phenyl]-3-hydroxypyrrolidine-2,5-dione
CID 19354480
[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl] N'-ethyl-N-phenylcarbamimidothioate
CID 6342752

Frequently Asked Questions

What is the IUPAC name of 3-(1H-benzimidazol-2-ylmethylsulfanyl)-1-(4-fluorophenyl)pyrrolidine-2,5-dione?
The IUPAC name of 3-(1H-benzimidazol-2-ylmethylsulfanyl)-1-(4-fluorophenyl)pyrrolidine-2,5-dione (CID 2950022) is 3-(1H-benzimidazol-2-ylmethylsulfanyl)-1-(4-fluorophenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-(1H-benzimidazol-2-ylmethylsulfanyl)-1-(4-fluorophenyl)pyrrolidine-2,5-dione?
The canonical SMILES for 3-(1H-benzimidazol-2-ylmethylsulfanyl)-1-(4-fluorophenyl)pyrrolidine-2,5-dione is O=C1CC(SCc2nc3ccccc3[nH]2)C(=O)N1c1ccc(F)cc1.
What is the InChIKey of 3-(1H-benzimidazol-2-ylmethylsulfanyl)-1-(4-fluorophenyl)pyrrolidine-2,5-dione?
The InChIKey is XJNWGZXILLHYJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN3O2S/c19-11-5-7-12(8-6-11)22-17(23)9-15(18(22)24)25-10-16-20-13-3-1-2-4-14(13)21-16/h1-8,15H,9-10H2,(H,20,21).
What are the key properties of 3-(1H-benzimidazol-2-ylmethylsulfanyl)-1-(4-fluorophenyl)pyrrolidine-2,5-dione?
3-(1H-benzimidazol-2-ylmethylsulfanyl)-1-(4-fluorophenyl)pyrrolidine-2,5-dione has a molecular weight of 355.39 g/mol, XLogP of 3.27, 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-(4-fluorophenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 2950022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).