2-(3-Methoxybenzyl)-4-methylthiazole-5-carboxylic acid , CAS No.1053656-78-2

CAS: 1053656-78-2 Cat. No.: M963710 Molecular Weight: 263.310

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=C(SC(=N1)CC2=CC(=CC=C2)OC)C(=O)O
• IUPAC Name: 2-[(3-methoxyphenyl)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
• InChIKey: XWXUITJMQQGSAE-UHFFFAOYSA-N
• INCHI: 1S/C13H13NO3S/c1-8-12(13(15)16)18-11(14-8)7-9-4-3-5-10(6-9)17-2/h3-6H,7H2,1-2H3,(H,15,16)
• Molecular Weight: 263.310

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Thiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Thiazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Thiazolecarboxylic acids and derivatives
• Alternative Parents: Phenoxy compounds Methoxybenzenes Anisoles 2,4,5-trisubstituted thiazoles Alkyl aryl ethers Heteroaromatic compounds Carboxylic acids Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2,4,5-trisubstituted 1,3-thiazole - Phenoxy compound - Anisole - Phenol ether - Thiazolecarboxylic acid or derivatives - Methoxybenzene - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Ether - Carboxylic acid - Carboxylic acid derivative - Azacycle - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as thiazolecarboxylic acids and derivatives. These are heterocyclic compounds containing a thiazole ring which bears a carboxylic acid group (or a derivative thereof).
• 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: 263.310 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 263.062 Da
• Monoisotopic Mass: 263.062 Da
• Topological Polar Surface Area: 87.700 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 300.000
• 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