2-(1-benzyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoic acid

C18H15NO4S — CID 2883971

IUPAC2-(1-benzyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoic acid
SMILESO=C(O)c1ccccc1SC1CC(=O)N(Cc2ccccc2)C1=O
InChIInChI=1S/C18H15NO4S/c20-16-10-15(24-14-9-5-4-8-13(14)18(22)23)17(21)19(16)11-12-6-2-1-3-7-12/h1-9,15H,10-11H2,(H,22,23)
InChIKeyFPQBGNKSJQDCDX-UHFFFAOYSA-N
MW341.39 g/mol
LogP2.80
Rot. Bonds5

About 2-(1-benzyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoic acid

2-(1-benzyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoic acid (PubChem CID 2883971) has the molecular formula C18H15NO4S and a molecular weight of 341.39 g/mol. Its IUPAC name is 2-(1-benzyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoic acid.

Molecular Properties

Compound Name2-(1-benzyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoic acid
PubChem CID2883971
Molecular FormulaC18H15NO4S
Molecular Weight341.39 g/mol
Exact Mass341.07
IUPAC Name2-(1-benzyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoic acid
SMILESO=C(O)c1ccccc1SC1CC(=O)N(Cc2ccccc2)C1=O
InChIInChI=1S/C18H15NO4S/c20-16-10-15(24-14-9-5-4-8-13(14)18(22)23)17(21)19(16)11-12-6-2-1-3-7-12/h1-9,15H,10-11H2,(H,22,23)
InChIKeyFPQBGNKSJQDCDX-UHFFFAOYSA-N
XLogP2.80
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 52.80
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 2-(1-benzyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoic acid?
The IUPAC name of 2-(1-benzyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoic acid (CID 2883971) is 2-(1-benzyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoic acid.
What is the SMILES notation for 2-(1-benzyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoic acid?
The canonical SMILES for 2-(1-benzyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoic acid is O=C(O)c1ccccc1SC1CC(=O)N(Cc2ccccc2)C1=O.
What is the InChIKey of 2-(1-benzyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoic acid?
The InChIKey is FPQBGNKSJQDCDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO4S/c20-16-10-15(24-14-9-5-4-8-13(14)18(22)23)17(21)19(16)11-12-6-2-1-3-7-12/h1-9,15H,10-11H2,(H,22,23).
What are the key properties of 2-(1-benzyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoic acid?
2-(1-benzyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoic acid has a molecular weight of 341.39 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoic acid is sourced from PubChem (CID 2883971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).