Ethyl imidazo[2,1-b][1,3]benzothiazole-2-carboxylate - ≥95% , CAS No.64951-05-9

CAS: 64951-05-9 Cat. No.: E358663 Molecular Weight: 246.29

GRADE & PURITY ≥95%

Synonyms

Benzo[d]imidazo[2,1-b]thiazole-2-carboxylic acid ethyl ester | MFCD00203009 | ethyl 7-thia-2,5-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(8),3,5,9,11-pentaene-4-carboxylate | HMS518G16 | 5T-0623 | J-521256 | ethylbenzo[d]imidazo[2,1-b]thiazole-2-carboxylate | R

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Benzo[d]imidazo[2, 1-b]thiazole-2-carboxylic acid ethyl ester | MFCD00203009 | ethyl 7-thia-2, 5-diazatricyclo[6.4.0.0^{2, 6}]dodeca-1(8), 3, 5, 9, 11-pentaene-4-carboxylate | HMS518G16 | 5T-0623 | J-521256 | ethylbenzo[d]imidazo[2, 1-b]thiazole-2-carboxylate | R

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 488191843
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488191843
• Canonical Smiles: CCOC(=O)C1=CN2C3=CC=CC=C3SC2=N1
• IUPAC Name: ethyl imidazo[2,1-b][1,3]benzothiazole-2-carboxylate
• InChIKey: REOXQBVMMDCPSB-UHFFFAOYSA-N
• INCHI: 1S/C12H10N2O2S/c1-2-16-11(15)8-7-14-9-5-3-4-6-10(9)17-12(14)13-8/h3-7H,2H2,1H3
• Isomeric SMILES: CCOC(=O)C1=CN2C3=CC=CC=C3SC2=N1
• Molecular Weight: 246.29
• Reaxy-Rn: 533587
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=533587&ln=

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: Carbonylimidazoles N-substituted imidazoles Benzenoids Vinylogous amides Thiazoles Heteroaromatic compounds Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1,3-benzothiazole - Imidazole-4-carbonyl group - N-substituted imidazole - Benzenoid - Azole - Imidazole - Heteroaromatic compound - Thiazole - Vinylogous amide - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Azacycle - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - 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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 246.290 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 246.046 Da
• Monoisotopic Mass: 246.046 Da
• Topological Polar Surface Area: 71.800 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 313.000
• 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