Clothixamide , CAS No.4177-58-6

CAS: 4177-58-6 Cat. No.: C1228889 PubChem CID: 20495

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Names and Identifiers

• Canonical Smiles: CNC(=O)CCN1CCN(CC1)CCC=C2C3=CC=CC=C3SC4=C2C=C(C=C4)Cl
• IUPAC Name: 3-[4-[3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]-N-methylpropanamide
• InChIKey: WXFFTUKVTRHPLQ-UHFFFAOYSA-N
• INCHI: 1S/C24H28ClN3OS/c1-26-24(29)10-12-28-15-13-27(14-16-28)11-4-6-19-20-5-2-3-7-22(20)30-23-9-8-18(25)17-21(19)23/h2-3,5-9,17H,4,10-16H2,1H3,(H,26,29)
• Isomeric SMILES: CNC(=O)CCN1CCN(CC1)CCC=C2C3=CC=CC=C3SC4=C2C=C(C=C4)Cl
• Alternate CAS: 4177-58-6
• PubChem CID: 20495

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzothiopyrans
      • Subclass 1-benzothiopyrans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzothiopyrans
• Subclass: 1-benzothiopyrans
• Intermediate Tree Nodes: Not available
• Direct Parent: Thioxanthenes
• Alternative Parents: Diarylthioethers Beta amino acids and derivatives N-alkylpiperazines Benzenoids Aryl chlorides Trialkylamines Secondary carboxylic acid amides Azacyclic compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Thioxanthene - Beta amino acid or derivatives - Diarylthioether - Aryl thioether - N-alkylpiperazine - Aryl chloride - Aryl halide - 1,4-diazinane - Piperazine - Benzenoid - Tertiary amine - Secondary carboxylic acid amide - Amino acid or derivatives - Tertiary aliphatic amine - Carboxamide group - Azacycle - Thioether - Carboxylic acid derivative - Organic oxygen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Carbonyl group - Organic nitrogen compound - Organooxygen compound - Organic oxide - Amine - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as thioxanthenes. These are organic polycyclic compounds containing a thioxanthene moiety, which is an aromatic tricycle derived from xanthene by replacing the oxygen atom with a 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: 442.000 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 441.164 Da
• Monoisotopic Mass: 441.164 Da
• Topological Polar Surface Area: 60.900 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 607.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 1
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1