Ethyl 4-[(5-amino-1,3,4-thiadiazol-2-yl)thio]-3-oxobutanoate , CAS No.220088-59-5

CAS: 220088-59-5 Cat. No.: E1027037 Molecular Weight: 261.31 PubChem CID: 2800340

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCOC(=O)CC(=O)CSC1=NN=C(S1)N
• IUPAC Name: ethyl 4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-3-oxobutanoate
• InChIKey: QHXBJZJIOTXAGE-UHFFFAOYSA-N
• INCHI: 1S/C8H11N3O3S2/c1-2-14-6(13)3-5(12)4-15-8-11-10-7(9)16-8/h2-4H2,1H3,(H2,9,10)
• Isomeric SMILES: CCOC(=O)CC(=O)CSC1=NN=C(S1)N
• PubChem CID: 2800340
• Molecular Weight: 261.31

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organosulfur compounds
    • Class Thioethers
      • Subclass Aryl thioethers

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Class: Thioethers
• Subclass: Aryl thioethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Aryl thioethers
• Alternative Parents: 2-amino-5-substituted-1,3,4-thiadiazoles Alkylarylthioethers Beta-keto acids and derivatives Fatty acid esters 1,3-dicarbonyl compounds Heteroaromatic compounds Amino acids and derivatives Ketones Carboxylic acid esters Sulfenyl compounds Azacyclic compounds Monocarboxylic acids and derivatives Organic oxides Primary amines Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl thioether - Beta-keto acid - Fatty acid ester - 2-amino-5-substituted-1,3,4-thiadiazole - Alkylarylthioether - 2-amino-1,3,4-thiadiazole - Fatty acyl - Keto acid - 1,3-dicarbonyl compound - Azole - Heteroaromatic compound - Thiadiazole - Amino acid or derivatives - Carboxylic acid ester - Ketone - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Sulfenyl compound - Monocarboxylic acid or derivatives - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Amine - Carbonyl group - Organic oxide - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Primary amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl 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: 261.300 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 7
• Exact Mass: 261.024 Da
• Monoisotopic Mass: 261.024 Da
• Topological Polar Surface Area: 149.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 265.000
• 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