4-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]acetamido}benzoic acid - ≥95% , CAS No.328288-94-4

CAS: 328288-94-4 Cat. No.: M987769 EC Number: 109-778-7 PubChem CID: 677342

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CN1C=CN=C1SCC(=O)NC2=CC=C(C=C2)C(=O)O
• IUPAC Name: 4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzoic acid
• InChIKey: DBAMZNIFKHXJAW-UHFFFAOYSA-N
• INCHI: 1S/C13H13N3O3S/c1-16-7-6-14-13(16)20-8-11(17)15-10-4-2-9(3-5-10)12(18)19/h2-7H,8H2,1H3,(H,15,17)(H,18,19)
• Isomeric SMILES: CN1C=CN=C1SCC(=O)NC2=CC=C(C=C2)C(=O)O
• PubChem CID: 677342

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: Acylaminobenzoic acid and derivatives
• Alternative Parents: Anilides Benzoic acids Benzoyl derivatives Imidazolyl carboxylic acids and derivatives N-arylamides Alkylarylthioethers N-substituted imidazoles Heteroaromatic compounds Secondary carboxylic acid amides Sulfenyl compounds Carboxylic acids Azacyclic compounds Monocarboxylic acids and derivatives Hydrocarbon derivatives Carbonyl compounds Organic oxides Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Acylaminobenzoic acid or derivatives - Benzoic acid - Anilide - Aryl thioether - Benzoyl - Imidazolyl carboxylic acid derivative - N-arylamide - Alkylarylthioether - N-substituted imidazole - Azole - Imidazole - Heteroaromatic compound - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Carboxylic acid - Azacycle - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Sulfenyl compound - Thioether - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Organopnictogen compound - Carbonyl group - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated.
• 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: 291.330 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 291.068 Da
• Monoisotopic Mass: 291.068 Da
• Topological Polar Surface Area: 110.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 359.000
• 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