N-benzyl-4-methoxy-7-methyl-1,3-benzothiazol-2-amine , CAS No.1251614-64-8

CAS: 1251614-64-8 Cat. No.: N949385 Molecular Weight: 284.4 PubChem CID: 52416498

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=C2C(=C(C=C1)OC)N=C(S2)NCC3=CC=CC=C3
• IUPAC Name: N-benzyl-4-methoxy-7-methyl-1,3-benzothiazol-2-amine
• InChIKey: WQLNYROZZUNCHB-UHFFFAOYSA-N
• INCHI: 1S/C16H16N2OS/c1-11-8-9-13(19-2)14-15(11)20-16(18-14)17-10-12-6-4-3-5-7-12/h3-9H,10H2,1-2H3,(H,17,18)
• Isomeric SMILES: CC1=C2C(=C(C=C1)OC)N=C(S2)NCC3=CC=CC=C3
• PubChem CID: 52416498
• Molecular Weight: 284.4

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: Benzylamines Anisoles Alkyl aryl ethers 2-amino-1,3-thiazoles Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives Amines
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1,3-benzothiazole - Anisole - Phenol ether - Benzylamine - Alkyl aryl ether - Monocyclic benzene moiety - 1,3-thiazol-2-amine - Benzenoid - Azole - Heteroaromatic compound - Thiazole - Azacycle - Ether - Organooxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Amine - 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: 284.400 g/mol
• XLogP3: 4.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 284.098 Da
• Monoisotopic Mass: 284.098 Da
• Topological Polar Surface Area: 62.400 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 309.000
• 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