4-(3-Chloro-1-adamantyl)-1,3-thiazol-2-amine , CAS No.28599-75-9

CAS: 28599-75-9 Cat. No.: C1018316 PubChem CID: 3847334

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1C2CC3(CC1CC(C2)(C3)Cl)C4=CSC(=N4)N
• IUPAC Name: 4-(3-chloro-1-adamantyl)-1,3-thiazol-2-amine
• InChIKey: TXTLCPGTCAUVNV-UHFFFAOYSA-N
• INCHI: 1S/C13H17ClN2S/c14-13-4-8-1-9(5-13)3-12(2-8,7-13)10-6-17-11(15)16-10/h6,8-9H,1-5,7H2,(H2,15,16)
• Isomeric SMILES: C1C2CC3(CC1CC(C2)(C3)Cl)C4=CSC(=N4)N
• PubChem CID: 3847334

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-disubstituted thiazoles
• Alternative Parents: 2-amino-1,3-thiazoles Heteroaromatic compounds Azacyclic compounds Primary amines Organochlorides Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2,4-disubstituted 1,3-thiazole - 1,3-thiazol-2-amine - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Primary amine - Organonitrogen compound - Organochloride - Organohalogen compound - Amine - Alkyl halide - Alkyl chloride - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 2,4-disubstituted thiazoles. These are compounds containing a thiazole ring substituted at the positions 2 and 3.
• 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: 268.810 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 268.08 Da
• Monoisotopic Mass: 268.08 Da
• Topological Polar Surface Area: 67.200 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 334.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1