N-benzyl-4-(2,4-dichlorophenyl)-1,3-thiazol-2-amine - ≥95% , CAS No.428852-66-8

CAS: 428852-66-8 Cat. No.: N981343 Molecular Weight: 335.200 EC Number: 965-164-6

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)CNC2=NC(=CS2)C3=C(C=C(C=C3)Cl)Cl
• IUPAC Name: N-benzyl-4-(2,4-dichlorophenyl)-1,3-thiazol-2-amine
• InChIKey: NQPMPMQIXYBZQD-UHFFFAOYSA-N
• INCHI: 1S/C16H12Cl2N2S/c17-12-6-7-13(14(18)8-12)15-10-21-16(20-15)19-9-11-4-2-1-3-5-11/h1-8,10H,9H2,(H,19,20)
• Molecular Weight: 335.200

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Halobenzenes
        • Level5 Chlorobenzenes
          • Level6 Dichlorobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Chlorobenzenes
• Direct Parent: Dichlorobenzenes
• Alternative Parents: Benzylamines Secondary alkylarylamines 2,4-disubstituted thiazoles Aryl chlorides 2-amino-1,3-thiazoles Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzylamine - 1,3-dichlorobenzene - 2,4-disubstituted 1,3-thiazole - Secondary aliphatic/aromatic amine - Aryl chloride - Aryl halide - 1,3-thiazol-2-amine - Azole - Heteroaromatic compound - Thiazole - Azacycle - Organoheterocyclic compound - Secondary amine - Organonitrogen compound - Organochloride - Organohalogen compound - Amine - Organic nitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dichlorobenzenes. These are compounds containing a benzene with exactly two chlorine atoms attached to it.
• 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: 335.200 g/mol
• XLogP3: 5.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 334.01 Da
• Monoisotopic Mass: 334.01 Da
• Topological Polar Surface Area: 53.200 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 325.000
• 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