2-(2-nitrophenoxy)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide , CAS No.307544-98-5

CAS: 307544-98-5 Cat. No.: N990790 Molecular Weight: 322.340

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(C)C1=NN=C(S1)NC(=O)COC2=CC=CC=C2[N+](=O)[O-]
• IUPAC Name: 2-(2-nitrophenoxy)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide
• InChIKey: IRBVLLMADVJVLC-UHFFFAOYSA-N
• INCHI: 1S/C13H14N4O4S/c1-8(2)12-15-16-13(22-12)14-11(18)7-21-10-6-4-3-5-9(10)17(19)20/h3-6,8H,7H2,1-2H3,(H,14,16,18)
• Molecular Weight: 322.340

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: Nitrophenyl ethers
• Alternative Parents: Phenoxy compounds Phenol ethers N-arylamides Nitroaromatic compounds Alkyl aryl ethers Thiadiazoles Heteroaromatic compounds Secondary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organic oxoazanium compounds Hydrocarbon derivatives Organopnictogen compounds Organic zwitterions Carbonyl compounds Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Nitrophenyl ether - Phenoxy compound - Nitroaromatic compound - Phenol ether - N-arylamide - Alkyl aryl ether - Azole - Thiadiazole - Heteroaromatic compound - Carboxamide group - C-nitro compound - Secondary carboxylic acid amide - Organic nitro compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Azacycle - Organoheterocyclic compound - Organic 1,3-dipolar compound - Carboxylic acid derivative - Ether - Organic oxoazanium - Organic zwitterion - Organonitrogen compound - Organooxygen compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Carbonyl group - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrophenyl ethers. These are aromatic compounds containing a nitrobenzene moiety that carries an ether group on the benzene ring.
• 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: 322.340 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 322.074 Da
• Monoisotopic Mass: 322.074 Da
• Topological Polar Surface Area: 138.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 404.000
• 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