2-(Phenylamino)thieno(2,3-d)(1,3)thiazole-5-carboxylic acid - ≥95% , CAS No.878465-71-5

CAS: 878465-71-5 Cat. No.: P1022065 Molecular Weight: 276.300 EC Number: 963-638-7

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)NC2=NC3=C(S2)C=C(S3)C(=O)O
• IUPAC Name: 2-anilinothieno[2,3-d][1,3]thiazole-5-carboxylic acid
• InChIKey: JELLTOYBWRCVJL-UHFFFAOYSA-N
• INCHI: 1S/C12H8N2O2S2/c15-11(16)9-6-8-10(17-9)14-12(18-8)13-7-4-2-1-3-5-7/h1-6H,(H,13,14)(H,15,16)
• Molecular Weight: 276.300

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Thienothiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Thienothiazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Thienothiazoles
• Alternative Parents: Thiophene carboxylic acids Aniline and substituted anilines 2,3,5-trisubstituted thiophenes 2-amino-1,3-thiazoles Heteroaromatic compounds Amino acids Secondary amines Carboxylic acids Azacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Thienothiazole - Aniline or substituted anilines - 2,3,5-trisubstituted thiophene - Thiophene carboxylic acid or derivatives - Thiophene carboxylic acid - Monocyclic benzene moiety - 1,3-thiazol-2-amine - Benzenoid - Azole - Thiazole - Heteroaromatic compound - Thiophene - Amino acid or derivatives - Amino acid - Carboxylic acid derivative - Carboxylic acid - Secondary amine - Azacycle - Organonitrogen compound - Organic nitrogen compound - Amine - Organic oxide - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as thienothiazoles. These are heterocyclic compounds containing a thiophene ring fused to a thiazole. Thiophene is 5-membered ring consisting of four carbon atoms and one sulfur atom. Thiazole is a 6-membered ring that contains both sulfur and nitrogen.
• 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: 276.300 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 276.003 Da
• Monoisotopic Mass: 276.003 Da
• Topological Polar Surface Area: 119.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 323.000
• 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