2-(2,3-Dihydro-1-benzofuran-5-yl)-1,3-thiazole-5-carboxylic acid - ≥95% , CAS No.1157331-90-2

CAS: 1157331-90-2 Cat. No.: D963267 Molecular Weight: 247.26 PubChem CID: 43804030

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1COC2=C1C=C(C=C2)C3=NC=C(S3)C(=O)O
• IUPAC Name: 2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-5-carboxylic acid
• InChIKey: IWNHLYGNTGDUNG-UHFFFAOYSA-N
• INCHI: 1S/C12H9NO3S/c14-12(15)10-6-13-11(17-10)8-1-2-9-7(5-8)3-4-16-9/h1-2,5-6H,3-4H2,(H,14,15)
• Isomeric SMILES: C1COC2=C1C=C(C=C2)C3=NC=C(S3)C(=O)O
• PubChem CID: 43804030
• Molecular Weight: 247.26

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Coumarans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Coumarans
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Coumarans
• Alternative Parents: Thiazolecarboxylic acids and derivatives Alkyl aryl ethers 2,5-disubstituted thiazoles Benzenoids Heteroaromatic compounds Oxacyclic compounds Carboxylic acids Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Coumaran - Thiazolecarboxylic acid or derivatives - 2,5-disubstituted 1,3-thiazole - Alkyl aryl ether - Benzenoid - Azole - Heteroaromatic compound - Thiazole - Carboxylic acid derivative - Carboxylic acid - Ether - Oxacycle - Azacycle - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as coumarans. These are compounds containing the coumaran skeleton, which consists of a benzene ring fused to a 2,3-dihydrofuran ring.
• 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: 247.270 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 247.03 Da
• Monoisotopic Mass: 247.03 Da
• Topological Polar Surface Area: 87.700 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 312.000
• 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