2-((4,5-Diphenyloxazol-2-yl)thio)-N-propylpropanamide - ≥97% , CAS No.1390537-56-0

CAS: 1390537-56-0 Cat. No.: D931937 Molecular Weight: 366.5 PubChem CID: 60254258

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CCCNC(=O)C(C)SC1=NC(=C(O1)C2=CC=CC=C2)C3=CC=CC=C3
• IUPAC Name: 2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]-N-propylpropanamide
• InChIKey: IPPLJELBSPCXSI-UHFFFAOYSA-N
• INCHI: 1S/C21H22N2O2S/c1-3-14-22-20(24)15(2)26-21-23-18(16-10-6-4-7-11-16)19(25-21)17-12-8-5-9-13-17/h4-13,15H,3,14H2,1-2H3,(H,22,24)
• PubChem CID: 60254258
• Molecular Weight: 366.5

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: Alkylarylthioethers Benzene and substituted derivatives Oxazoles Heteroaromatic compounds Sulfenyl compounds Oxacyclic compounds Carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl thioether - Alkylarylthioether - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Oxazole - Azole - Carboxamide group - Oxacycle - Azacycle - Organoheterocyclic compound - Sulfenyl compound - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - 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: 366.500 g/mol
• XLogP3: 5.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 366.14 Da
• Monoisotopic Mass: 366.14 Da
• Topological Polar Surface Area: 80.400 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 436.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1