4-bromo-2-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoic acid

C13H12BrNO4S — CID 115381819

IUPAC4-bromo-2-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoic acid
SMILESCCN1C(=O)CC(Sc2cc(Br)ccc2C(=O)O)C1=O
InChIInChI=1S/C13H12BrNO4S/c1-2-15-11(16)6-10(12(15)17)20-9-5-7(14)3-4-8(9)13(18)19/h3-5,10H,2,6H2,1H3,(H,18,19)
InChIKeyKKHYIPSIQXESEI-UHFFFAOYSA-N
MW358.21 g/mol
LogP2.39
Rot. Bonds4

About 4-bromo-2-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoic acid

4-bromo-2-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoic acid (PubChem CID 115381819) has the molecular formula C13H12BrNO4S and a molecular weight of 358.21 g/mol. Its IUPAC name is 4-bromo-2-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoic acid.

Molecular Properties

Compound Name4-bromo-2-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoic acid
PubChem CID115381819
Molecular FormulaC13H12BrNO4S
Molecular Weight358.21 g/mol
Exact Mass356.97
IUPAC Name4-bromo-2-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoic acid
SMILESCCN1C(=O)CC(Sc2cc(Br)ccc2C(=O)O)C1=O
InChIInChI=1S/C13H12BrNO4S/c1-2-15-11(16)6-10(12(15)17)20-9-5-7(14)3-4-8(9)13(18)19/h3-5,10H,2,6H2,1H3,(H,18,19)
InChIKeyKKHYIPSIQXESEI-UHFFFAOYSA-N
XLogP2.39
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.21
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-bromo-2-(1-ethyl-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

Related Compounds

2-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-4-carboxylic acid
CID 61301441
4-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-2-carboxylic acid
CID 79555139
4-bromo-2-pentan-3-ylsulfanylbenzoic acid
CID 115381940
4-bromo-2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoic acid
CID 115381842
3-(4-amino-2-bromophenyl)sulfanyl-1-propylpyrrolidine-2,5-dione
CID 82840847
2-[1-(2-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid
CID 2984515
4-bromo-2-[(2-ethyl-1,2,4-triazol-3-yl)methylsulfanyl]benzoic acid
CID 113298419
2-(2-aminoethylsulfanyl)-4-bromobenzoic acid
CID 115381881
2-(1-benzyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoate
CID 3449476
2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-bromobenzoic acid
CID 115382038
4-[[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 21170501
4-bromo-2-(6-oxaspiro[4.5]decan-9-ylsulfanyl)benzoic acid
CID 115381992

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoic acid?
The IUPAC name of 4-bromo-2-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoic acid (CID 115381819) is 4-bromo-2-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoic acid.
What is the SMILES notation for 4-bromo-2-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoic acid?
The canonical SMILES for 4-bromo-2-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoic acid is CCN1C(=O)CC(Sc2cc(Br)ccc2C(=O)O)C1=O.
What is the InChIKey of 4-bromo-2-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoic acid?
The InChIKey is KKHYIPSIQXESEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO4S/c1-2-15-11(16)6-10(12(15)17)20-9-5-7(14)3-4-8(9)13(18)19/h3-5,10H,2,6H2,1H3,(H,18,19).
What are the key properties of 4-bromo-2-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoic acid?
4-bromo-2-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoic acid has a molecular weight of 358.21 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoic acid is sourced from PubChem (CID 115381819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).