N-methyl-4-(3-nitrophenyl)-1,3-thiazol-2-amine , CAS No.172848-45-2

CAS: 172848-45-2 Cat. No.: N969483 Molecular Weight: 235.26 PubChem CID: 1480770

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CNC1=NC(=CS1)C2=CC(=CC=C2)[N+](=O)[O-]
• IUPAC Name: N-methyl-4-(3-nitrophenyl)-1,3-thiazol-2-amine
• InChIKey: UDJZXVKELFROQH-UHFFFAOYSA-N
• INCHI: 1S/C10H9N3O2S/c1-11-10-12-9(6-16-10)7-3-2-4-8(5-7)13(14)15/h2-6H,1H3,(H,11,12)
• Isomeric SMILES: CNC1=NC(=CS1)C2=CC(=CC=C2)[N+](=O)[O-]
• PubChem CID: 1480770
• Molecular Weight: 235.26

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Nitrobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzenes
• Alternative Parents: Nitroaromatic compounds Secondary alkylarylamines 2,4-disubstituted thiazoles 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 heteromonocyclic compounds
• Substituents: Nitrobenzene - Nitroaromatic compound - 2,4-disubstituted 1,3-thiazole - Secondary aliphatic/aromatic amine - 1,3-thiazol-2-amine - Azole - Heteroaromatic compound - Thiazole - 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 - Organoheterocyclic compound - Hydrocarbon derivative - Organonitrogen compound - Amine - Organic zwitterion - Organic oxygen compound - Organopnictogen compound - Organic oxide - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group.
• 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: 235.260 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 235.042 Da
• Monoisotopic Mass: 235.042 Da
• Topological Polar Surface Area: 99.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 259.000
• 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