2-Bromo-N-(5-nitro-thiazol-2-yl)-acetamide , CAS No.349121-09-1

CAS: 349121-09-1 Cat. No.: B984085 Molecular Weight: 266.080

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=C(SC(=N1)NC(=O)CBr)[N+](=O)[O-]
• IUPAC Name: 2-bromo-N-(5-nitro-1,3-thiazol-2-yl)acetamide
• InChIKey: BRKREXOHFNPWGB-UHFFFAOYSA-N
• INCHI: 1S/C5H4BrN3O3S/c6-1-3(10)8-5-7-2-4(13-5)9(11)12/h2H,1H2,(H,7,8,10)
• Molecular Weight: 266.080

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: Nitrothiazoles
• Alternative Parents: Nitroaromatic compounds N-arylamides 2,5-disubstituted thiazoles Heteroaromatic compounds Secondary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organopnictogen compounds Organobromides Organic zwitterions Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl bromides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Nitroaromatic compound - Nitrothiazole - N-arylamide - 2,5-disubstituted 1,3-thiazole - Heteroaromatic compound - Carboxamide group - C-nitro compound - Secondary carboxylic acid amide - Organic nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Azacycle - Carboxylic acid derivative - Organic oxoazanium - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organobromide - Alkyl halide - Organohalogen compound - Organic oxygen compound - Alkyl bromide - Organopnictogen compound - Organic nitrogen compound - Carbonyl group - Organic zwitterion - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrothiazoles. These are compounds containing a thiazole ring which bears 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: 266.080 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 264.916 Da
• Monoisotopic Mass: 264.916 Da
• Topological Polar Surface Area: 116.000 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 222.000
• 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