6-chloro-5-nitroimidazo[2，1-b][1，3]thiazole - ≥95% , CAS No.23576-89-8

CAS: 23576-89-8 Cat. No.: C697274 Peso molecular: 203.61 PubChem CID: 301408

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1=CSC2=NC(=C(N21)[N+](=O)[O-])Cl
• IUPAC Name: 6-chloro-5-nitroimidazo[2,1-b][1,3]thiazole
• InChIKey: VLASBESFPINWKH-UHFFFAOYSA-N
• INCHI: 1S/C5H2ClN3O2S/c6-3-4(9(10)11)8-1-2-12-5(8)7-3/h1-2H
• Isómeros SMILES: C1=CSC2=NC(=C(N21)[N+](=O)[O-])Cl
• PubChem CID: 301408
• Peso molecular: 203.61

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Imidazothiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Imidazothiazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Imidazothiazoles
• Alternative Parents: Nitroimidazoles Nitroaromatic compounds N-substituted imidazoles Aryl chlorides Thiazoles Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Nitroaromatic compound - Imidazothiazole - Nitroimidazole - Aryl chloride - Aryl halide - N-substituted imidazole - Azole - Imidazole - Thiazole - Heteroaromatic compound - C-nitro compound - Organic nitro compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic 1,3-dipolar compound - Azacycle - Organic oxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as imidazothiazoles. These are organic polycyclic compounds containing an imidazole ring fused to a thiazole ring. Imidazole is 5-membered ring consisting of three carbon atoms, and two nitrogen centers at the 1- and 3-positions. Thiazole is a 6-membered ring that contains both sulfur and nitrogen.
• 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

Propiedades químicas y físicas

• Punto de fusión (°C): 192-193°
• Peso molecular: 203.610 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 202.956 Da
• Monoisotopic Mass: 202.956 Da
• Topological Polar Surface Area: 91.400 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 211.000
• 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