N-[5-(2-Chloro-benzyl)-thiazol-2-yl]-2-(1-phenyl-1H-tetrazol-5-ylsulfanyl)-acetamide , CAS No.496021-80-8

CAS: 496021-80-8 Cat. No.: N973694 Molecular Weight: 442.900

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)N2C(=NN=N2)SCC(=O)NC3=NC=C(S3)CC4=CC=CC=C4Cl
• IUPAC Name: N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
• InChIKey: MHIWUIHNDOQBPQ-UHFFFAOYSA-N
• INCHI: 1S/C19H15ClN6OS2/c20-16-9-5-4-6-13(16)10-15-11-21-18(29-15)22-17(27)12-28-19-23-24-25-26(19)14-7-2-1-3-8-14/h1-9,11H,10,12H2,(H,21,22,27)
• Molecular Weight: 442.900

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Tetrazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Tetrazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenyltetrazoles and derivatives
• Alternative Parents: N-arylamides Chlorobenzenes Alkylarylthioethers 2,5-disubstituted thiazoles Aryl chlorides Heteroaromatic compounds Secondary carboxylic acid amides Sulfenyl compounds Azacyclic compounds Organopnictogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenyltetrazole - Aryl thioether - N-arylamide - 2,5-disubstituted 1,3-thiazole - Chlorobenzene - Halobenzene - Alkylarylthioether - Aryl halide - Benzenoid - Monocyclic benzene moiety - Aryl chloride - Heteroaromatic compound - Thiazole - Carboxamide group - Secondary carboxylic acid amide - Azacycle - Sulfenyl compound - Carboxylic acid derivative - Thioether - Organochloride - Organohalogen compound - Organopnictogen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenyltetrazoles and derivatives. These are compounds containing a phenyltetrazole skeleton, which consists of a tetrazole bound to a phenyl 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: 442.900 g/mol
• XLogP3: 4.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 7
• Exact Mass: 442.044 Da
• Monoisotopic Mass: 442.044 Da
• Topological Polar Surface Area: 139.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 541.000
• 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