2-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid

C18H15NO4S — CID 2788239

IUPAC2-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid
SMILESCc1ccc(N2C(=O)CC(Sc3ccccc3C(=O)O)C2=O)cc1
InChIInChI=1S/C18H15NO4S/c1-11-6-8-12(9-7-11)19-16(20)10-15(17(19)21)24-14-5-3-2-4-13(14)18(22)23/h2-9,15H,10H2,1H3,(H,22,23)
InChIKeyCPZZDLSITZBBJF-UHFFFAOYSA-N
MW341.39 g/mol
LogP3.12
Rot. Bonds4

About 2-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid

2-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid (PubChem CID 2788239) has the molecular formula C18H15NO4S and a molecular weight of 341.39 g/mol. Its IUPAC name is 2-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid.

Molecular Properties

Compound Name2-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid
PubChem CID2788239
Molecular FormulaC18H15NO4S
Molecular Weight341.39 g/mol
Exact Mass341.07
IUPAC Name2-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid
SMILESCc1ccc(N2C(=O)CC(Sc3ccccc3C(=O)O)C2=O)cc1
InChIInChI=1S/C18H15NO4S/c1-11-6-8-12(9-7-11)19-16(20)10-15(17(19)21)24-14-5-3-2-4-13(14)18(22)23/h2-9,15H,10H2,1H3,(H,22,23)
InChIKeyCPZZDLSITZBBJF-UHFFFAOYSA-N
XLogP3.12
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid?
The IUPAC name of 2-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid (CID 2788239) is 2-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid.
What is the SMILES notation for 2-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid?
The canonical SMILES for 2-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid is Cc1ccc(N2C(=O)CC(Sc3ccccc3C(=O)O)C2=O)cc1.
What is the InChIKey of 2-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid?
The InChIKey is CPZZDLSITZBBJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO4S/c1-11-6-8-12(9-7-11)19-16(20)10-15(17(19)21)24-14-5-3-2-4-13(14)18(22)23/h2-9,15H,10H2,1H3,(H,22,23).
What are the key properties of 2-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid?
2-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid has a molecular weight of 341.39 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid is sourced from PubChem (CID 2788239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).