Imidazo[2,1-b]benzothiazole-2-carboxylic acid - ≥97% , CAS No.64951-09-3

CAS: 64951-09-3 Cat. No.: I341293 Molecular Weight: 218.24 EC Number: 672-890-4

GRADE & PURITY ≥97%

Synonyms

A867782 | Imidazo[2,1-b]benzothiazole-2-carboxylicacid | Peakdale1_000152 | AKOS009158837 | SCHEMBL2425146 | Benzo[d]imidazo[2,1-b]thiazole-2-carboxylic acid | 6T-0014 | RPTIDKXUZBSTRL-UHFFFAOYSA-N | 7-thia-2,5-diazatricyclo[6.4.0.0^{2,6}]dodeca-1(8),3,5,

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

A867782 | Imidazo[2, 1-b]benzothiazole-2-carboxylicacid | Peakdale1_000152 | AKOS009158837 | SCHEMBL2425146 | Benzo[d]imidazo[2, 1-b]thiazole-2-carboxylic acid | 6T-0014 | RPTIDKXUZBSTRL-UHFFFAOYSA-N | 7-thia-2, 5-diazatricyclo[6.4.0.0^{2, 6}]dodeca-1(8), 3, 5,

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488189507
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488189507
• Canonical Smiles: C1=CC=C2C(=C1)N3C=C(N=C3S2)C(=O)O
• IUPAC Name: imidazo[2,1-b][1,3]benzothiazole-2-carboxylic acid
• InChIKey: RPTIDKXUZBSTRL-UHFFFAOYSA-N
• INCHI: 1S/C10H6N2O2S/c13-9(14)6-5-12-7-3-1-2-4-8(7)15-10(12)11-6/h1-5H,(H,13,14)
• Isomeric SMILES: C1=CC=C2C(=C1)N3C=C(N=C3S2)C(=O)O
• Molecular Weight: 218.24
• Reaxy-Rn: 524309
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=524309&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 acids Azacyclic 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 - Vinylogous amide - Thiazole - Carboxylic acid derivative - Carboxylic acid - Azacycle - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Organic oxygen compound - Organonitrogen compound - Organooxygen 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

Associated Targets(non-human)

Rattus norvegicus (775804 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 266-268
• Molecular Weight: 218.230 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 218.015 Da
• Monoisotopic Mass: 218.015 Da
• Topological Polar Surface Area: 82.800 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 287.000
• 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