4-(4-Nitrothiophen-2-yl)thiazol-2-amine - ≥95% , CAS No.58139-51-8

CAS: 58139-51-8 Cat. No.: N1014458 PubChem CID: 148827

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=C(SC=C1[N+](=O)[O-])C2=CSC(=N2)N
• IUPAC Name: 4-(4-nitrothiophen-2-yl)-1,3-thiazol-2-amine
• InChIKey: NHDCKELICOIXSW-UHFFFAOYSA-N
• INCHI: 1S/C7H5N3O2S2/c8-7-9-5(3-14-7)6-1-4(2-13-6)10(11)12/h1-3H,(H2,8,9)
• Isomeric SMILES: C1=C(SC=C1[N+](=O)[O-])C2=CSC(=N2)N
• PubChem CID: 148827

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Thiophenes
      • Subclass Nitrothiophenes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Thiophenes
• Subclass: Nitrothiophenes
• Intermediate Tree Nodes: Not available
• Direct Parent: 3-nitrothiophenes
• Alternative Parents: Nitroaromatic compounds 2,4-disubstituted thiazoles 2-amino-1,3-thiazoles Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Primary amines Organopnictogen compounds Organic zwitterions Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 3-nitrothiophene - Nitroaromatic compound - 2,4-disubstituted 1,3-thiazole - 1,3-thiazol-2-amine - Azole - Thiazole - Heteroaromatic compound - C-nitro compound - Organic nitro compound - Organic oxoazanium - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organic zwitterion - Hydrocarbon derivative - Primary amine - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 3-nitrothiophenes. These are aromatic heterocyclic compound containing a nitro group attached to a thiophene ring a the 3-position.
• 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: 227.300 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 226.982 Da
• Monoisotopic Mass: 226.982 Da
• Topological Polar Surface Area: 141.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 235.000
• 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