3-hydroxy-1-(1,3,4-thiadiazol-2-yl)-4-(thiophene-2-carbonyl)-5-(p-tolyl)-1H-pyrrol-2(5H)-one , CAS No.307541-56-6

CAS: 307541-56-6 Cat. No.: H940639 Molecular Weight: 383.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=CC=C(C=C1)C2C(=C(C(=O)N2C3=NN=CS3)O)C(=O)C4=CC=CS4
• IUPAC Name: 4-hydroxy-2-(4-methylphenyl)-1-(1,3,4-thiadiazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
• InChIKey: JHWLZFCJKWRFNJ-UHFFFAOYSA-N
• INCHI: 1S/C18H13N3O3S2/c1-10-4-6-11(7-5-10)14-13(15(22)12-3-2-8-25-12)16(23)17(24)21(14)18-20-19-9-26-18/h2-9,14,23H,1H3
• Molecular Weight: 383.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrrolines
      • Subclass Phenylpyrrolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrrolines
• Subclass: Phenylpyrrolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrrolines
• Alternative Parents: Pyrroline carboxylic acids and derivatives Aryl ketones Toluenes Vinylogous acids Thiophenes Thiadiazoles Tertiary carboxylic acid amides Pyrroles Heteroaromatic compounds Lactams Azacyclic compounds Enols Hydrocarbon derivatives Organic oxides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-phenylpyrroline - Pyrroline carboxylic acid or derivatives - Aryl ketone - Toluene - Monocyclic benzene moiety - Benzenoid - Azole - Pyrrole - Heteroaromatic compound - Tertiary carboxylic acid amide - Vinylogous acid - Thiophene - Thiadiazole - Carboxamide group - Ketone - Lactam - Enol - Carboxylic acid derivative - Azacycle - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Organic oxide - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyrrolines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrroline ring through a CC or CN bond.
• 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: 383.400 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 383.04 Da
• Monoisotopic Mass: 383.04 Da
• Topological Polar Surface Area: 140.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 619.000
• 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