4-Chloro-2-((4-methoxyphenyl)amino)-1,3-thiazole-5-carbaldehyde - ≥95% , CAS No.460730-11-4

CAS: 460730-11-4 Cat. No.: C1038750 Molecular Weight: 268.720 EC Number: 992-026-2

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC1=CC=C(C=C1)NC2=NC(=C(S2)C=O)Cl
• IUPAC Name: 4-chloro-2-(4-methoxyanilino)-1,3-thiazole-5-carbaldehyde
• InChIKey: NINIDNJOARBXJV-UHFFFAOYSA-N
• INCHI: 1S/C11H9ClN2O2S/c1-16-8-4-2-7(3-5-8)13-11-14-10(12)9(6-15)17-11/h2-6H,1H3,(H,13,14)
• Molecular Weight: 268.720

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: Methoxyanilines
• Alternative Parents: Phenoxy compounds 2,4,5-trisubstituted thiazoles Methoxybenzenes Anisoles Alkyl aryl ethers Aryl-aldehydes 2-amino-1,3-thiazoles Aryl chlorides Vinylogous halides Heteroaromatic compounds Secondary amines Azacyclic compounds Hydrocarbon derivatives Organic oxides Organochlorides Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Methoxyaniline - 2,4,5-trisubstituted 1,3-thiazole - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Alkyl aryl ether - Aryl-aldehyde - Aryl chloride - Aryl halide - 1,3-thiazol-2-amine - Vinylogous halide - Thiazole - Heteroaromatic compound - Azole - Organoheterocyclic compound - Azacycle - Secondary amine - Ether - Hydrocarbon derivative - Organochloride - Organohalogen compound - Organonitrogen compound - Organooxygen compound - Aldehyde - Organic nitrogen compound - Organopnictogen compound - Amine - Organic oxide - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as methoxyanilines. These are organic compound containing an aniline group substituted at one or more positions by a methoxy group.
• 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: 268.720 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 268.007 Da
• Monoisotopic Mass: 268.007 Da
• Topological Polar Surface Area: 79.500 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 262.000
• 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