N-Methyl-6-nitrobenzo[D]thiazol-2-amine - ≥95% , CAS No.132509-67-2

CAS: 132509-67-2 Cat. No.: N1053774 Molecular Weight: 209.23 PubChem CID: 638568

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CNC1=NC2=C(S1)C=C(C=C2)[N+](=O)[O-]
• IUPAC Name: N-methyl-6-nitro-1,3-benzothiazol-2-amine
• InChIKey: JMSNXQWUGURTSO-UHFFFAOYSA-N
• INCHI: 1S/C8H7N3O2S/c1-9-8-10-6-3-2-5(11(12)13)4-7(6)14-8/h2-4H,1H3,(H,9,10)
• Isomeric SMILES: CNC1=NC2=C(S1)C=C(C=C2)[N+](=O)[O-]
• PubChem CID: 638568
• Molecular Weight: 209.23

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: Nitroaromatic compounds Secondary alkylarylamines Benzenoids 2-amino-1,3-thiazoles Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organopnictogen compounds Organic zwitterions Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1,3-benzothiazole - Nitroaromatic compound - Secondary aliphatic/aromatic amine - Benzenoid - 1,3-thiazol-2-amine - Azole - Thiazole - Heteroaromatic compound - C-nitro compound - Organic nitro compound - Organic oxoazanium - Secondary amine - Azacycle - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic oxide - Organonitrogen compound - Hydrocarbon derivative - Organic zwitterion - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Amine - 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: 209.230 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 209.026 Da
• Monoisotopic Mass: 209.026 Da
• Topological Polar Surface Area: 99.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 233.000
• 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