Ethyl 2-acetamido-1,3-benzothiazole-6-carboxylate - ≥97% , CAS No.134949-41-0

CAS: 134949-41-0 Cat. No.: E1061637 Molecular Weight: 264.3 PubChem CID: 739515

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1=CC2=C(C=C1)N=C(S2)NC(=O)C
• IUPAC Name: ethyl 2-acetamido-1,3-benzothiazole-6-carboxylate
• InChIKey: QAJGZBLGLSUJGX-UHFFFAOYSA-N
• INCHI: 1S/C12H12N2O3S/c1-3-17-11(16)8-4-5-9-10(6-8)18-12(14-9)13-7(2)15/h4-6H,3H2,1-2H3,(H,13,14,15)
• Isomeric SMILES: CCOC(=O)C1=CC2=C(C=C1)N=C(S2)NC(=O)C
• PubChem CID: 739515
• Molecular Weight: 264.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzothiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzothiazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzothiazoles
• Alternative Parents: N-acetylarylamines Benzenoids Thiazoles Heteroaromatic compounds Acetamides Secondary carboxylic acid amides Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1,3-benzothiazole - N-acetylarylamine - N-arylamide - Benzenoid - Azole - Thiazole - Acetamide - Heteroaromatic compound - Secondary carboxylic acid amide - Carboxylic acid ester - Carboxamide group - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Azacycle - Organic nitrogen compound - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom).
• 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: 264.300 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 264.057 Da
• Monoisotopic Mass: 264.057 Da
• Topological Polar Surface Area: 96.500 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 337.000
• 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