5,5'-Dibromo-4,4'-dinonyl-2,2'-bithiazole - ≥97% , CAS No.172100-44-6

CAS: 172100-44-6 Cat. No.: D155532 Molecular Weight: 578.51

GRADE & PURITY ≥97%

Synonyms

SCHEMBL8937095 | BCP14448 | 5,5'-Dibromo-4,4'-dinonyl-2,2'-bithiazole | AMY27129 | 5,5'-Dibromo-4,4'-dinonyl-2,2'-bi-1,3-thiazole | 5-BROMO-2-(5-BROMO-4-NONYL-1,3-THIAZOL-2-YL)-4-NONYL-1,3-THIAZOLE | MFCD27923056 | D4558 | DTXSID50598826 | 5,5/'-Dibromo-4

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

SCHEMBL8937095 | BCP14448 | 5, 5'-Dibromo-4, 4'-dinonyl-2, 2'-bithiazole | AMY27129 | 5, 5'-Dibromo-4, 4'-dinonyl-2, 2'-bi-1, 3-thiazole | 5-BROMO-2-(5-BROMO-4-NONYL-1, 3-THIAZOL-2-YL)-4-NONYL-1, 3-THIAZOLE | MFCD27923056 | D4558 | DTXSID50598826 | 5, 5/'-Dibromo-4

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504768841
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504768841
• Canonical Smiles: CCCCCCCCCC1=C(SC(=N1)C2=NC(=C(S2)Br)CCCCCCCCC)Br
• IUPAC Name: 5-bromo-2-(5-bromo-4-nonyl-1,3-thiazol-2-yl)-4-nonyl-1,3-thiazole
• InChIKey: NVYFBJQBTRFBCJ-UHFFFAOYSA-N
• INCHI: 1S/C24H38Br2N2S2/c1-3-5-7-9-11-13-15-17-19-21(25)29-23(27-19)24-28-20(22(26)30-24)18-16-14-12-10-8-6-4-2/h3-18H2,1-2H3
• Isomeric SMILES: CCCCCCCCCC1=C(SC(=N1)C2=NC(=C(S2)Br)CCCCCCCCC)Br
• Molecular Weight: 578.51
• Reaxy-Rn: 15746637
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=15746637&ln=

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: 2,4,5-trisubstituted thiazoles
• Alternative Parents: Aryl bromides Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2,4,5-trisubstituted 1,3-thiazole - Aryl halide - Aryl bromide - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Organobromide - Organohalogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 2,4,5-trisubstituted thiazoles. These are compounds containing a thiazole ring substituted at positions 2, 4 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: 578.500 g/mol
• XLogP3: 12.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 17
• Exact Mass: 578.082 Da
• Monoisotopic Mass: 576.084 Da
• Topological Polar Surface Area: 82.300 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 392.000
• 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