5-[(4-chloroanilino)methylene]-4-methoxy-2(5H)-thiophenone , CAS No.338395-05-4

CAS: 338395-05-4 Cat. No.: C1224685 Molecular Weight: 267.73

Storage

Room temperature

Shipped In

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Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: COC1=C(SC(=C1)O)C=NC2=CC=C(C=C2)Cl
• IUPAC Name: 5-[(4-chlorophenyl)iminomethyl]-4-methoxythiophen-2-ol
• InChIKey: NXIGRSUCNGBXTK-UHFFFAOYSA-N
• INCHI: 1S/C12H10ClNO2S/c1-16-10-6-12(15)17-11(10)7-14-9-4-2-8(13)3-5-9/h2-7,15H,1H3
• Molecular Weight: 267.73

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Thiophenes
      • Subclass 2,3,5-trisubstituted thiophenes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Thiophenes
• Subclass: 2,3,5-trisubstituted thiophenes
• Intermediate Tree Nodes: Not available
• Direct Parent: 2,3,5-trisubstituted thiophenes
• Alternative Parents: Chlorobenzenes Alkyl aryl ethers Heteroaromatic compounds Thioenol ethers Vinyl chlorides Sulfenyl compounds Propargyl-type 1,3-dipolar organic compounds Chloroalkenes Aldimines Organopnictogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2,3,5-trisubstituted thiophene - Halobenzene - Chlorobenzene - Alkyl aryl ether - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Thioenolether - Chloroalkene - Haloalkene - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Sulfenyl compound - Vinyl halide - Vinyl chloride - Ether - Aldimine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Imine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 2,3,5-trisubstituted thiophenes. These are organic compounds containing a thiophene that is trisubstituted at the C-2, C3- 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: 267.730 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 267.012 Da
• Monoisotopic Mass: 267.012 Da
• Topological Polar Surface Area: 70.100 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 269.000
• 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