(5E)-2-mercapto-5-[(5-methyl-2-thienyl)methylene]-1,3-thiazol-4(5H)-one , CAS No.341515-12-6

CAS: 341515-12-6 Cat. No.: E1263634 PubChem CID: 1226951

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=CC=C(S1)C=C2C(=O)NC(=S)S2
• IUPAC Name: (5E)-5-[(5-methylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• InChIKey: ZULTYRGYZCNJJU-QPJJXVBHSA-N
• INCHI: 1S/C9H7NOS3/c1-5-2-3-6(13-5)4-7-8(11)10-9(12)14-7/h2-4H,1H3,(H,10,11,12)/b7-4+
• Isomeric SMILES: CC1=CC=C(S1)/C=C/2\C(=O)NC(=S)S2
• PubChem CID: 1226951

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Thiophenes
      • Subclass 2,5-disubstituted thiophenes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Thiophenes
• Subclass: 2,5-disubstituted thiophenes
• Intermediate Tree Nodes: Not available
• Direct Parent: 2,5-disubstituted thiophenes
• Alternative Parents: Thiazolidinethiones Heteroaromatic compounds Cyclic dithiocarbamic acid esters Carboxylic acids and derivatives Azacyclic compounds Organosulfur compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2,5-disubstituted thiophene - Thiazolidinethione - Cyclic dithiocarbamic acid ester - Thiazolidine - Dithiocarbamic acid ester - Heteroaromatic compound - Carboxylic acid derivative - Azacycle - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 2,5-disubstituted thiophenes. These are organic compounds containing a thiophene that is disubstituted at the C-2, and C5-positions.
• 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: 241.400 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 240.969 Da
• Monoisotopic Mass: 240.969 Da
• Topological Polar Surface Area: 115.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 313.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1