AC1Lrg4D , CAS No.299952-83-3

CAS: 299952-83-3 Cat. No.: A936059 Fórmula: C₁₈H₁₃ClN₂O₃S₂ Peso molecular: 404.900

Storage

Room temperature

Specifications

Condições de armazenamento de armazenamento

Room temperature

Nomes e identificadores

• Sorrisos canónicos: COC1=CC=CC=C1/C=C\2/C(=O)N(C(=S)S2)NC(=O)C3=CC=CC=C3Cl
• IUPAC Name: 2-chloro-N-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
• InChIKey: MOWZGRUMZNEARW-GDNBJRDFSA-N
• INCHI: 1S/C18H13ClN2O3S2/c1-24-14-9-5-2-6-11(14)10-15-17(23)21(18(25)26-15)20-16(22)12-7-3-4-8-13(12)19/h2-10H,1H3,(H,20,22)/b15-10-
• Peso molecular: 404.900

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Halobenzoic acids and derivatives
          • Level6 2-halobenzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Halobenzoic acids and derivatives
• Direct Parent: 2-halobenzoic acids and derivatives
• Alternative Parents: Anisoles Benzoyl derivatives Methoxybenzenes Phenoxy compounds Chlorobenzenes Alkyl aryl ethers Aryl chlorides Thiazolidinethiones Vinylogous halides Carboxylic acid hydrazides Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Organosulfur compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-halobenzoic acid or derivatives - Phenoxy compound - Anisole - Benzoyl - Methoxybenzene - Phenol ether - Alkyl aryl ether - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Thiazolidinethione - Vinylogous halide - Thiazolidine - Carboxylic acid hydrazide - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Ether - Organosulfur compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as 2-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 2-position of the benzene ring.
• 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

Propriedades químicas e físicas

• Peso molecular: 404.900 g/mol
• XLogP3: 4.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 404.006 Da
• Monoisotopic Mass: 404.006 Da
• Topological Polar Surface Area: 116.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 613.000
• 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