3-[(1,1-Dioxido-1,2-benzisothiazol-3-YL)amino]-2-thioxo-1,3-thiazolidin-4-one , CAS No.591212-77-0

CAS: 591212-77-0 Cat. No.: D1016218 PubChem CID: 4683478

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1C(=O)N(C(=S)S1)NC2=NS(=O)(=O)C3=CC=CC=C32
• IUPAC Name: 3-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-2-sulfanylidene-1,3-thiazolidin-4-one
• InChIKey: LPTLUGFAYUQECV-UHFFFAOYSA-N
• INCHI: 1S/C10H7N3O3S3/c14-8-5-18-10(17)13(8)11-9-6-3-1-2-4-7(6)19(15,16)12-9/h1-4H,5H2,(H,11,12)
• Isomeric SMILES: C1C(=O)N(C(=S)S1)NC2=NS(=O)(=O)C3=CC=CC=C32
• PubChem CID: 4683478

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: Thiazolidinethiones Imidolactams Benzenoids Organosulfonic acids and derivatives Carboxylic acid hydrazides Amidrazones Azacyclic compounds Amidines Organosulfur compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1,2-benzothiazole - Thiazolidinethione - Benzenoid - Imidolactam - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Thiazolidine - Carboxylic acid amidrazone - Carboxylic acid hydrazide - Amidine - Carboxylic acid derivative - Azacycle - Organic oxygen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - 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: 313.400 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 312.965 Da
• Monoisotopic Mass: 312.965 Da
• Topological Polar Surface Area: 145.000 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 566.000
• 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