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

C12H11NO4S — CID 3150950

IUPAC2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoic acid
SMILESCN1C(=O)CC(Sc2ccccc2C(=O)O)C1=O
InChIInChI=1S/C12H11NO4S/c1-13-10(14)6-9(11(13)15)18-8-5-3-2-4-7(8)12(16)17/h2-5,9H,6H2,1H3,(H,16,17)
InChIKeyPTZVTEUNKZJKNQ-UHFFFAOYSA-N
MW265.29 g/mol
LogP1.23
Rot. Bonds3

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

2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoic acid (PubChem CID 3150950) has the molecular formula C12H11NO4S and a molecular weight of 265.29 g/mol. Its IUPAC name is 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoic acid.

Molecular Properties

Compound Name2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoic acid
PubChem CID3150950
Molecular FormulaC12H11NO4S
Molecular Weight265.29 g/mol
Exact Mass265.04
IUPAC Name2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoic acid
SMILESCN1C(=O)CC(Sc2ccccc2C(=O)O)C1=O
InChIInChI=1S/C12H11NO4S/c1-13-10(14)6-9(11(13)15)18-8-5-3-2-4-7(8)12(16)17/h2-5,9H,6H2,1H3,(H,16,17)
InChIKeyPTZVTEUNKZJKNQ-UHFFFAOYSA-N
XLogP1.23
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.29
LogP ≤ 51.23
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

2-[2-[(1,1-Dioxothiolan-3-yl)-propylamino]-2-oxoethyl]sulfanylbenzoic acid
CID 16290279
2-[(2-Oxo-2-piperidin-1-ylethyl)thio]benzoic acid
CID 686900
2-[(1-Ethyl-2,5-dioxopyrrolidin-3-YL)thio]benzoic acid
CID 2918943
2-(1-Cyclohexyl-2,5-dioxoazolidin-3-ylthio)benzoic acid
CID 2937638
2-(1-Benzyl-2,5-dioxo-pyrrolidin-3-ylsulfanyl)-benzoic acid
CID 2883971
2-(2-Morpholin-4-yl-2-oxoethyl)sulfanylbenzoic acid
CID 1249560
2-({[Cyclohexyl(methyl)carbamoyl]methyl}sulfanyl)benzoic acid
CID 2341510
2-({[Benzyl(ethyl)carbamoyl]methyl}sulfanyl)benzoic acid
CID 2361989
2-(2-Oxo-2-piperidin-1-ylethyl)sulfonylbenzoic acid
CID 5300042
2-((1-Isobutyl-2,5-dioxopyrrolidin-3-yl)thio)benzoic acid
CID 2973267
2-((2-Oxo-2-(pyrrolidin-1-yl)ethyl)sulfanyl)benzoic acid
CID 2341518
2-{[(Dimethylcarbamoyl)methyl]sulfanyl}benzoic acid
CID 4962315

Frequently Asked Questions

What is the IUPAC name of 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoic acid?
The IUPAC name of 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoic acid (CID 3150950) is 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoic acid.
What is the SMILES notation for 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoic acid?
The canonical SMILES for 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoic acid is CN1C(=O)CC(Sc2ccccc2C(=O)O)C1=O.
What is the InChIKey of 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoic acid?
The InChIKey is PTZVTEUNKZJKNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO4S/c1-13-10(14)6-9(11(13)15)18-8-5-3-2-4-7(8)12(16)17/h2-5,9H,6H2,1H3,(H,16,17).
What are the key properties of 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoic acid?
2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoic acid has a molecular weight of 265.29 g/mol, XLogP of 1.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoic acid is sourced from PubChem (CID 3150950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).