2-((1-(3,4-Dichlorophenyl)-2,5-dioxopyrrolidin-3-yl)thio)nicotinic acid , CAS No.838882-20-5

CAS: 838882-20-5 Cat. No.: D959051 Molecular Weight: 397.200

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1C(C(=O)N(C1=O)C2=CC(=C(C=C2)Cl)Cl)SC3=C(C=CC=N3)C(=O)O
• IUPAC Name: 2-[1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid
• InChIKey: JNIRKPVNIDXDDX-UHFFFAOYSA-N
• INCHI: 1S/C16H10Cl2N2O4S/c17-10-4-3-8(6-11(10)18)20-13(21)7-12(15(20)22)25-14-9(16(23)24)2-1-5-19-14/h1-6,12H,7H2,(H,23,24)
• Molecular Weight: 397.200

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrrolidines
      • Subclass Phenylpyrrolidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrrolidines
• Subclass: Phenylpyrrolidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrrolidines
• Alternative Parents: Pyridinecarboxylic acids Dichlorobenzenes Alkylarylthioethers Vinylogous thioesters Pyrrolidine-2-ones Aryl chlorides N-substituted carboxylic acid imides Pyrroles Dicarboximides Heteroaromatic compounds Lactams Sulfenyl compounds Azacyclic compounds Carboxylic acids Monocarboxylic acids and derivatives Organonitrogen compounds Organopnictogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1-phenylpyrrolidine - Pyridine carboxylic acid - Pyridine carboxylic acid or derivatives - 1,2-dichlorobenzene - Aryl thioether - Chlorobenzene - Halobenzene - Alkylarylthioether - Aryl halide - Monocyclic benzene moiety - Carboxylic acid imide, n-substituted - Aryl chloride - Pyridine - Pyrrolidone - 2-pyrrolidone - Benzenoid - Vinylogous thioester - Carboxylic acid imide - Pyrrole - Dicarboximide - Heteroaromatic compound - Lactam - Thioether - Carboxylic acid derivative - Azacycle - Carboxylic acid - Sulfenyl compound - Monocarboxylic acid or derivatives - Organic oxygen compound - Organosulfur compound - Carbonyl group - Organic nitrogen compound - Organic oxide - Organooxygen compound - Hydrocarbon derivative - Organopnictogen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyrrolidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrolidine ring through a CC or CN bond. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 397.200 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 395.974 Da
• Monoisotopic Mass: 395.974 Da
• Topological Polar Surface Area: 113.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 564.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1