N-[(2,4-dichlorophenyl)methyl]-6-methoxy-1,3-benzothiazol-2-amine - ≥95% , CAS No.16763-13-6

CAS: 16763-13-6 Cat. No.: N1037865 Molecular Weight: 339.200

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC1=CC2=C(C=C1)N=C(S2)NCC3=C(C=C(C=C3)Cl)Cl
• IUPAC Name: N-[(2,4-dichlorophenyl)methyl]-6-methoxy-1,3-benzothiazol-2-amine
• InChIKey: BQFYLIIPXKXSSB-UHFFFAOYSA-N
• INCHI: 1S/C15H12Cl2N2OS/c1-20-11-4-5-13-14(7-11)21-15(19-13)18-8-9-2-3-10(16)6-12(9)17/h2-7H,8H2,1H3,(H,18,19)
• Molecular Weight: 339.200

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzothiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzothiazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzothiazoles
• Alternative Parents: Dichlorobenzenes Benzylamines Anisoles Secondary alkylarylamines Alkyl aryl ethers Aryl chlorides 2-amino-1,3-thiazoles Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1,3-benzothiazole - Anisole - Benzylamine - 1,3-dichlorobenzene - Alkyl aryl ether - Chlorobenzene - Halobenzene - Secondary aliphatic/aromatic amine - Aryl chloride - Aryl halide - Monocyclic benzene moiety - 1,3-thiazol-2-amine - Benzenoid - Heteroaromatic compound - Azole - Thiazole - Ether - Azacycle - Secondary amine - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Amine - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom).
• 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: 339.200 g/mol
• XLogP3: 5.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 338.005 Da
• Monoisotopic Mass: 338.005 Da
• Topological Polar Surface Area: 62.400 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 350.000
• 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