2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylbenzoic acid

C17H13NO4S — CID 2731746

IUPAC2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylbenzoic acid
SMILESO=C(O)c1ccccc1SC1CC(=O)N(c2ccccc2)C1=O
InChIInChI=1S/C17H13NO4S/c19-15-10-14(16(20)18(15)11-6-2-1-3-7-11)23-13-9-5-4-8-12(13)17(21)22/h1-9,14H,10H2,(H,21,22)
InChIKeyPOYASDCQBXPHNL-UHFFFAOYSA-N
MW327.36 g/mol
LogP2.81
Rot. Bonds4

About 2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylbenzoic acid

2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylbenzoic acid (PubChem CID 2731746) has the molecular formula C17H13NO4S and a molecular weight of 327.36 g/mol. Its IUPAC name is 2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylbenzoic acid.

Molecular Properties

Compound Name2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylbenzoic acid
PubChem CID2731746
Molecular FormulaC17H13NO4S
Molecular Weight327.36 g/mol
Exact Mass327.06
IUPAC Name2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylbenzoic acid
SMILESO=C(O)c1ccccc1SC1CC(=O)N(c2ccccc2)C1=O
InChIInChI=1S/C17H13NO4S/c19-15-10-14(16(20)18(15)11-6-2-1-3-7-11)23-13-9-5-4-8-12(13)17(21)22/h1-9,14H,10H2,(H,21,22)
InChIKeyPOYASDCQBXPHNL-UHFFFAOYSA-N
XLogP2.81
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 52.81
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-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylbenzoic acid?
The IUPAC name of 2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylbenzoic acid (CID 2731746) is 2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylbenzoic acid.
What is the SMILES notation for 2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylbenzoic acid?
The canonical SMILES for 2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylbenzoic acid is O=C(O)c1ccccc1SC1CC(=O)N(c2ccccc2)C1=O.
What is the InChIKey of 2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylbenzoic acid?
The InChIKey is POYASDCQBXPHNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO4S/c19-15-10-14(16(20)18(15)11-6-2-1-3-7-11)23-13-9-5-4-8-12(13)17(21)22/h1-9,14H,10H2,(H,21,22).
What are the key properties of 2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylbenzoic acid?
2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylbenzoic acid has a molecular weight of 327.36 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylbenzoic acid is sourced from PubChem (CID 2731746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).