2-Bromoimidazo[5，1-b]thiazole - ≥98% , CAS No.713107-45-0

CAS: 713107-45-0 Cat. No.: B724758 PubChem CID: 10465468

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=C2N(C=C(S2)Br)C=N1
• IUPAC Name: 2-bromoimidazo[5,1-b][1,3]thiazole
• InChIKey: QJJWFMQXQGXGOP-UHFFFAOYSA-N
• INCHI: 1S/C5H3BrN2S/c6-4-2-8-3-7-1-5(8)9-4/h1-3H
• Isomeric SMILES: C1=C2N(C=C(S2)Br)C=N1
• Alternate CAS: 713107-45-0
• PubChem CID: 10465468

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Imidazothiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Imidazothiazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Imidazothiazoles
• Alternative Parents: N-substituted imidazoles Aryl bromides Thiazoles Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Imidazothiazole - N-substituted imidazole - Aryl halide - Aryl bromide - Heteroaromatic compound - Thiazole - Imidazole - Azole - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Organobromide - Organohalogen compound - Aromatic heteropolycyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 203.060 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 201.92 Da
• Monoisotopic Mass: 201.92 Da
• Topological Polar Surface Area: 45.500 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 122.000
• 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