3-(2',5'-disulfophenylimino)-3H-phenothiazine - ≥95% , CAS No.178861-30-8

CAS: 178861-30-8 Cat. No.: D971843 PubChem CID: 42633451

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)N=C3C=CC(=NC4=C(C=CC(=C4)S(=O)(=O)O)S(=O)(=O)O)C=C3S2
• IUPAC Name: 2-(phenothiazin-3-ylideneamino)benzene-1,4-disulfonic acid
• InChIKey: VBLYLVNRHJELKI-UHFFFAOYSA-N
• INCHI: 1S/C18H12N2O6S3/c21-28(22,23)12-6-8-18(29(24,25)26)15(10-12)19-11-5-7-14-17(9-11)27-16-4-2-1-3-13(16)20-14/h1-10H,(H,21,22,23)(H,24,25,26)
• Isomeric SMILES: C1=CC=C2C(=C1)N=C3C=CC(=NC4=C(C=CC(=C4)S(=O)(=O)O)S(=O)(=O)O)C=C3S2
• PubChem CID: 42633451

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzothiazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzothiazines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzothiazines
• Alternative Parents: Benzenesulfonic acids and derivatives Benzenesulfonyl compounds 1-sulfo,2-unsubstituted aromatic compounds Sulfonyls Secondary ketimines Organosulfonic acids Heteroaromatic compounds Azacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzothiazine - Benzenesulfonate - Arylsulfonic acid or derivatives - Benzenesulfonyl group - 1-sulfo,2-unsubstituted aromatic compound - Monocyclic benzene moiety - Benzenoid - Secondary ketimine - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Organonitrogen compound - Hydrocarbon derivative - Organosulfur compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzothiazines. These are organic compounds containing a benzene fused to a thiazine ring (a six-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: 448.500 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 3
• Exact Mass: 447.986 Da
• Monoisotopic Mass: 447.986 Da
• Topological Polar Surface Area: 176.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 1000.000
• 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