(5E)-5-(2-chloro-5-nitrobenzylidene)-1,3-thiazolidine-2,4-dione - ≥95% , CAS No.312608-20-1

CAS: 312608-20-1 Cat. No.: E1291381 Molecular Weight: 284.68

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC(=C(C=C1[N+](=O)[O-])/C=C/2\C(=O)NC(=O)S2)Cl
• IUPAC Name: (5E)-5-[(2-chloro-5-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
• InChIKey: LQVOJINPZQQOCH-XBXARRHUSA-N
• INCHI: 1S/C10H5ClN2O4S/c11-7-2-1-6(13(16)17)3-5(7)4-8-9(14)12-10(15)18-8/h1-4H,(H,12,14,15)/b8-4+
• Molecular Weight: 284.68

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Nitrobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzenes
• Alternative Parents: Nitroaromatic compounds Thiazolidinediones Chlorobenzenes Aryl chlorides Dicarboximides Thiocarbamic acid derivatives Organic carbonic acids and derivatives Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organic oxoazanium compounds Hydrocarbon derivatives Organic oxides Organochlorides Carbonyl compounds Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Nitrobenzene - Nitroaromatic compound - Chlorobenzene - Halobenzene - Thiazolidinedione - Aryl chloride - Aryl halide - Dicarboximide - Thiazolidine - C-nitro compound - Organic nitro compound - Carbonic acid derivative - Thiocarbamic acid derivative - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Organic 1,3-dipolar compound - Organic oxoazanium - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Organopnictogen compound - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group.
• 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: 284.680 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 283.966 Da
• Monoisotopic Mass: 283.966 Da
• Topological Polar Surface Area: 117.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 434.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1