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

C19H18N2O4S — CID 3147903

IUPAC2-[1-[4-(dimethylamino)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid
SMILESCN(C)c1ccc(N2C(=O)CC(Sc3ccccc3C(=O)O)C2=O)cc1
InChIInChI=1S/C19H18N2O4S/c1-20(2)12-7-9-13(10-8-12)21-17(22)11-16(18(21)23)26-15-6-4-3-5-14(15)19(24)25/h3-10,16H,11H2,1-2H3,(H,24,25)
InChIKeyHFWIBNGPTDQELD-UHFFFAOYSA-N
MW370.43 g/mol
LogP2.88
Rot. Bonds5

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

2-[1-[4-(dimethylamino)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid (PubChem CID 3147903) has the molecular formula C19H18N2O4S and a molecular weight of 370.43 g/mol. Its IUPAC name is 2-[1-[4-(dimethylamino)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid.

Molecular Properties

Compound Name2-[1-[4-(dimethylamino)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid
PubChem CID3147903
Molecular FormulaC19H18N2O4S
Molecular Weight370.43 g/mol
Exact Mass370.10
IUPAC Name2-[1-[4-(dimethylamino)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid
SMILESCN(C)c1ccc(N2C(=O)CC(Sc3ccccc3C(=O)O)C2=O)cc1
InChIInChI=1S/C19H18N2O4S/c1-20(2)12-7-9-13(10-8-12)21-17(22)11-16(18(21)23)26-15-6-4-3-5-14(15)19(24)25/h3-10,16H,11H2,1-2H3,(H,24,25)
InChIKeyHFWIBNGPTDQELD-UHFFFAOYSA-N
XLogP2.88
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[1-[4-(dimethylamino)phenyl]-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

F0270-0021
CID 2731746
2-{[1-(4-Methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl}benzoic acid
CID 2788239
5-Acetamido-2-(2-carboxyphenylthio)benzoic acid
CID 2824963
2-{[1-(2-Ethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl}benzoic acid
CID 2872651
2-(1-Benzyl-2,5-dioxo-pyrrolidin-3-ylsulfanyl)-benzoic acid
CID 2883971
2-{[1-(4-Methyl-2-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl}benzoic acid
CID 2879220
2-{[1-(3,4-Dimethylphenyl)-2,5-dioxo-3-pyrrolidinyl]thio}benzoic acid
CID 2906361
2-{[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]sulfanyl}benzoic acid
CID 3810088
Methyl2-[(2,5-dioxo-1-phenyl-3-pyrrolidinyl)thio]benzoate
CID 4133271
2-{[1-(3,5-dimethylphenyl)-2,5-dioxotetrahydro-1H-pyrrol-3-yl]thio}benzoic acid
CID 2826435
3-(4-Oxo-2-phenyl-3-thiazolidinyl)benzoic acid
CID 4162720
4-[2,5-Dioxo-1-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]sulfanylbenzoic acid
CID 44237590

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(dimethylamino)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid?
The IUPAC name of 2-[1-[4-(dimethylamino)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid (CID 3147903) is 2-[1-[4-(dimethylamino)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid.
What is the SMILES notation for 2-[1-[4-(dimethylamino)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid?
The canonical SMILES for 2-[1-[4-(dimethylamino)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid is CN(C)c1ccc(N2C(=O)CC(Sc3ccccc3C(=O)O)C2=O)cc1.
What is the InChIKey of 2-[1-[4-(dimethylamino)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid?
The InChIKey is HFWIBNGPTDQELD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4S/c1-20(2)12-7-9-13(10-8-12)21-17(22)11-16(18(21)23)26-15-6-4-3-5-14(15)19(24)25/h3-10,16H,11H2,1-2H3,(H,24,25).
What are the key properties of 2-[1-[4-(dimethylamino)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid?
2-[1-[4-(dimethylamino)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid has a molecular weight of 370.43 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(dimethylamino)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid is sourced from PubChem (CID 3147903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).