methyl 4-[(4-chloro-5H-1,2,3-dithiazol-5-yliden)amino]benzenecarboxylate , CAS No.303145-63-3

CAS: 303145-63-3 Cat. No.: M944548 Molecular Weight: 286.76 PubChem CID: 1471252

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC(=O)C1=CC=C(C=C1)N=C2C(=NSS2)Cl
• IUPAC Name: methyl 4-[(4-chlorodithiazol-5-ylidene)amino]benzoate
• InChIKey: BNJYCSAKUHWDGQ-UHFFFAOYSA-N
• INCHI: 1S/C10H7ClN2O2S2/c1-15-10(14)6-2-4-7(5-3-6)12-9-8(11)13-17-16-9/h2-5H,1H3
• Isomeric SMILES: COC(=O)C1=CC=C(C=C1)N=C2C(=NSS2)Cl
• PubChem CID: 1471252
• Molecular Weight: 286.76

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acid esters
• Alternative Parents: Benzoyl derivatives Aryl chlorides Methyl esters Heteroaromatic compounds Dithiazoles Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzoate ester - Benzoyl - Aryl chloride - Aryl halide - Azole - Heteroaromatic compound - 1,2,3-dithiazole - Methyl ester - Carboxylic acid ester - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
• 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: 286.800 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 285.964 Da
• Monoisotopic Mass: 285.964 Da
• Topological Polar Surface Area: 102.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 365.000
• 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