VRX-0466617 , CAS No.926906-64-1

CAS: 926906-64-1 Cat. No.: V669798 Molecular Weight: 462.4 PubChem CID: 25166905

Storage

Room temperature

Specifications

Storage

Room temperature

Product Properties

• ALogP: 3.3

Names and Identifiers

• Canonical Smiles: CC(CO)NC(=N)C1=C(NC2=CC=C(NC3=CC=C(Br)C=C3)C=C2)SN=C1O
• IUPAC Name: 5-[4-(4-bromoanilino)anilino]-N'-(1-hydroxypropan-2-yl)-3-oxo-1,2-thiazole-4-carboximidamide
• InChIKey: YFQDMCVTQPZMAQ-UHFFFAOYSA-N
• INCHI: 1S/C19H20BrN5O2S/c1-11(10-26)22-17(21)16-18(27)25-28-19(16)24-15-8-6-14(7-9-15)23-13-4-2-12(20)3-5-13/h2-9,11,23-24,26H,10H2,1H3,(H2,21,22)(H,25,27)
• Isomeric SMILES: CC(CO)N=C(C1=C(SNC1=O)NC2=CC=C(C=C2)NC3=CC=C(C=C3)Br)N
• PubChem CID: 25166905
• Molecular Weight: 462.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Aniline and substituted anilines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Aniline and substituted anilines
• Intermediate Tree Nodes: Not available
• Direct Parent: Aniline and substituted anilines
• Alternative Parents: Bromobenzenes Aminothiazoles Aryl bromides Primary aromatic amines Vinylogous amides Heteroaromatic compounds Lactams Secondary amines Carboximidamides Carboxamidines Azacyclic compounds Propargyl-type 1,3-dipolar organic compounds Hydrocarbon derivatives Organobromides Primary alcohols Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aniline or substituted anilines - Bromobenzene - Halobenzene - 1,2-thiazolamine - Aryl bromide - Aryl halide - Primary aromatic amine - Azole - Heteroaromatic compound - Vinylogous amide - Thiazole - Lactam - Amidine - Azacycle - Carboxylic acid amidine - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Secondary amine - Carboximidamide - Organic nitrogen compound - Amine - Alcohol - Organohalogen compound - Organobromide - Organonitrogen compound - Organooxygen compound - Primary alcohol - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aniline and substituted anilines. These are organic compounds containing an aminobenzene moiety.
• 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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 462.400 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 461.052 Da
• Monoisotopic Mass: 461.052 Da
• Topological Polar Surface Area: 137.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 613.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1