Triclabendazole sulfoxide(TCBZ-SO) - Moligand™,≥97% , CAS No.100648-13-3

CAS: 100648-13-3 Cat. No.: T769300 Molecular Weight: 375.66 EC Number: 694-764-8 PubChem CID: 127657

GRADE & PURITY Moligand™, ≥97%

Synonyms

6-Chloro-5-(2,3-dichlorophenoxy)-2-(methylsulfinyl)-1H-benzo[d]imidazole | Triclabendazole Related Compound A

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

6-Chloro-5-(2, 3-dichlorophenoxy)-2-(methylsulfinyl)-1H-benzo[d]imidazole | Triclabendazole Related Compound A

Specifications & Purity

Moligand™, ≥97%

Biochemical and Physiological Mechanisms

Triclabendazole sulfoxide (TCBZ-SO) is the main plasma metabolite of Triclabendazole, and exhibits anti-parasite effects. Triclabendazole sulfoxide can inhibit membrane transporter ABCG2/BCRP.

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Action Type

INHIBITOR

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CS(=O)C1=NC2=CC(=C(C=C2N1)Cl)OC3=C(C(=CC=C3)Cl)Cl
• IUPAC Name: 6-chloro-5-(2,3-dichlorophenoxy)-2-methylsulfinyl-1H-benzimidazole
• InChIKey: GABQPFWIQFRJSE-UHFFFAOYSA-N
• INCHI: 1S/C14H9Cl3N2O2S/c1-22(20)14-18-9-5-8(16)12(6-10(9)19-14)21-11-4-2-3-7(15)13(11)17/h2-6H,1H3,(H,18,19)
• Isomeric SMILES: CS(=O)C1=NC2=CC(=C(C=C2N1)Cl)OC3=C(C(=CC=C3)Cl)Cl
• PubChem CID: 127657
• Molecular Weight: 375.66

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzimidazoles
      • Subclass Sulfinylbenzimidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzimidazoles
• Subclass: Sulfinylbenzimidazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Sulfinylbenzimidazoles
• Alternative Parents: Diarylethers Phenoxy compounds Phenol ethers Dichlorobenzenes Aryl chlorides Imidazoles Heteroaromatic compounds Sulfoxides Sulfinyl compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Diaryl ether - Sulfinylbenzimidazole - Phenoxy compound - 1,2-dichlorobenzene - Phenol ether - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Azole - Heteroaromatic compound - Imidazole - Sulfoxide - Azacycle - Sulfinyl compound - Ether - Organooxygen compound - Organosulfur compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as sulfinylbenzimidazoles. These are polycyclic aromatic compounds containing a sulfinyl group attached at the position 2 of a benzimidazole moiety.
• 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: 375.700 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 373.945 Da
• Monoisotopic Mass: 373.945 Da
• Topological Polar Surface Area: 74.200 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 431.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1