Methyl 4-(2-Thiazolyloxy)benzolate , CAS No.1189999-01-6

CAS: 1189999-01-6 Cat. No.: M1310365 Molecular Weight: 235.26 PubChem CID: 46738264

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: COC(=O)C1=CC=C(C=C1)OC2=NC=CS2
• IUPAC Name: methyl 4-(1,3-thiazol-2-yloxy)benzoate
• InChIKey: GTAGKPHKKIJCSI-UHFFFAOYSA-N
• INCHI: 1S/C11H9NO3S/c1-14-10(13)8-2-4-9(5-3-8)15-11-12-6-7-16-11/h2-7H,1H3
• Isomeric SMILES: COC(=O)C1=CC=C(C=C1)OC2=NC=CS2
• PubChem CID: 46738264
• Molecular Weight: 235.26

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Ethers

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Ethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diarylethers
• Alternative Parents: Benzoic acid esters Phenoxy compounds Phenol ethers Benzoyl derivatives Thiazoles Methyl esters Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Diaryl ether - Benzoate ester - Benzoic acid or derivatives - Phenoxy compound - Benzoyl - Phenol ether - Benzenoid - Monocyclic benzene moiety - Methyl ester - Thiazole - Azole - Heteroaromatic compound - Carboxylic acid ester - Organoheterocyclic compound - Carboxylic acid derivative - Azacycle - Organonitrogen compound - Organic oxide - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups.
• 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: 235.260 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 235.03 Da
• Monoisotopic Mass: 235.03 Da
• Topological Polar Surface Area: 76.700 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 241.000
• 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