Tnik-IN-1 - ≥98% , CAS No.933886-36-3

CAS: 933886-36-3 Cat. No.: T1266874 Molecular Weight: 395.4

GRADE & PURITY ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Specifications & Purity

≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(=O)NC1=CC=C(C=C1)C(=O)NC2=C(N=C(S2)NC3=CC=CC=C3)C(=O)N
• IUPAC Name: 5-[(4-acetamidobenzoyl)amino]-2-anilino-1,3-thiazole-4-carboxamide
• InChIKey: OOYMGIRITPQNDA-UHFFFAOYSA-N
• INCHI: 1S/C19H17N5O3S/c1-11(25)21-14-9-7-12(8-10-14)17(27)24-18-15(16(20)26)23-19(28-18)22-13-5-3-2-4-6-13/h2-10H,1H3,(H2,20,26)(H,21,25)(H,22,23)(H,24,27)
• Molecular Weight: 395.4

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: Acetanilides N-acetylarylamines Benzamides Thiazolecarboxamides 2,4,5-trisubstituted thiazoles 2-heteroaryl carboxamides Aniline and substituted anilines Benzoyl derivatives 2-amino-1,3-thiazoles Vinylogous amides Acetamides Heteroaromatic compounds Secondary carboxylic acid amides Primary carboxylic acid amides Amino acids and derivatives Secondary amines Azacyclic compounds Hydrocarbon derivatives Organic oxides Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Acylaminobenzoic acid or derivatives - Acetanilide - N-acetylarylamine - Benzamide - Anilide - 2-heteroaryl carboxamide - 2,4,5-trisubstituted 1,3-thiazole - Benzoyl - Thiazolecarboxamide - Thiazolecarboxylic acid or derivatives - N-arylamide - Aniline or substituted anilines - 1,3-thiazol-2-amine - Acetamide - Azole - Heteroaromatic compound - Thiazole - Vinylogous amide - Amino acid or derivatives - Secondary carboxylic acid amide - Primary carboxylic acid amide - Carboxamide group - Secondary amine - Organoheterocyclic compound - Azacycle - Carboxylic acid derivative - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Amine - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - 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: 395.400 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 395.105 Da
• Monoisotopic Mass: 395.105 Da
• Topological Polar Surface Area: 154.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 576.000
• 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