N-[3-(1H-imidazol-1-yl)propyl]-4,6-dimethyl-1,3-benzothiazol-2-amine , CAS No.1204297-87-9

CAS: 1204297-87-9 Cat. No.: N957988 PubChem CID: 45496632

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=CC(=C2C(=C1)SC(=N2)NCCCN3C=CN=C3)C
• IUPAC Name: N-(3-imidazol-1-ylpropyl)-4,6-dimethyl-1,3-benzothiazol-2-amine
• InChIKey: MHUHQDWZHZBBRY-UHFFFAOYSA-N
• INCHI: 1S/C15H18N4S/c1-11-8-12(2)14-13(9-11)20-15(18-14)17-4-3-6-19-7-5-16-10-19/h5,7-10H,3-4,6H2,1-2H3,(H,17,18)
• Isomeric SMILES: CC1=CC(=C2C(=C1)SC(=N2)NCCCN3C=CN=C3)C
• PubChem CID: 45496632

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: Secondary alkylarylamines N-substituted imidazoles Benzenoids 2-amino-1,3-thiazoles Heteroaromatic compounds Azacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1,3-benzothiazole - Secondary aliphatic/aromatic amine - 1,3-thiazol-2-amine - Benzenoid - N-substituted imidazole - Azole - Heteroaromatic compound - Imidazole - Thiazole - Azacycle - Secondary amine - Amine - Hydrocarbon derivative - Organic nitrogen compound - Organonitrogen 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: 286.400 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 286.125 Da
• Monoisotopic Mass: 286.125 Da
• Topological Polar Surface Area: 71.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 314.000
• 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