1-(5-Bromo-1,3-thiazol-2-yl)pyrrolidine-2,5-dione - ≥95% , CAS No.1178250-01-5

CAS: 1178250-01-5 Cat. No.: B935471 Molecular Weight: 261.09 EC Number: 977-210-2 PubChem CID: 50987374

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1CC(=O)N(C1=O)C2=NC=C(S2)Br
• IUPAC Name: 1-(5-bromo-1,3-thiazol-2-yl)pyrrolidine-2,5-dione
• InChIKey: KNPVDHYVSUYHBN-UHFFFAOYSA-N
• INCHI: 1S/C7H5BrN2O2S/c8-4-3-9-7(13-4)10-5(11)1-2-6(10)12/h3H,1-2H2
• PubChem CID: 50987374
• Molecular Weight: 261.09

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Thiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Thiazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: 2,5-disubstituted thiazoles
• Alternative Parents: Pyrrolidine-2-ones N-substituted carboxylic acid imides Aryl bromides Heteroaromatic compounds Dicarboximides Tertiary amines Lactams Amino acids and derivatives Azacyclic compounds Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2,5-disubstituted 1,3-thiazole - Aryl bromide - Aryl halide - 2-pyrrolidone - Pyrrolidone - Carboxylic acid imide, n-substituted - Heteroaromatic compound - Pyrrolidine - Carboxylic acid imide - Dicarboximide - Amino acid or derivatives - Tertiary amine - Lactam - Azacycle - Carboxylic acid derivative - Organic nitrogen compound - Organohalogen compound - Organobromide - Organonitrogen compound - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 2,5-disubstituted thiazoles. These are compounds containing a thiazole ring substituted at positions 2 and 5 only.
• 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: 261.100 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 259.926 Da
• Monoisotopic Mass: 259.926 Da
• Topological Polar Surface Area: 78.500 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 245.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1