5-Nitro-2,3-dihydro-1lambda6,2-benzothiazole-1,1,3-trione - ≥97% , CAS No.22952-20-1

CAS: 22952-20-1 Cat. No.: N1051870 Molecular Weight: 228.180 EC Number: 853-565-8

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CC2=C(C=C1[N+](=O)[O-])C(=O)NS2(=O)=O
• IUPAC Name: 5-nitro-1,1-dioxo-1,2-benzothiazol-3-one
• InChIKey: KABUZPWVPGUDIR-UHFFFAOYSA-N
• INCHI: 1S/C7H4N2O5S/c10-7-5-3-4(9(11)12)1-2-6(5)15(13,14)8-7/h1-3H,(H,8,10)
• Molecular Weight: 228.180

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzothiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzothiazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzothiazoles
• Alternative Parents: Nitroaromatic compounds Benzenoids Organosulfonic acids and derivatives Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Carboxylic acids and derivatives Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1,2-benzothiazole - Nitroaromatic compound - Benzenoid - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - C-nitro compound - Organic nitro compound - Carboxylic acid derivative - Organic oxoazanium - Azacycle - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Organic salt - Organic cation - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom).
• 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: 228.180 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 227.984 Da
• Monoisotopic Mass: 227.984 Da
• Topological Polar Surface Area: 117.000 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 406.000
• 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