C.I. Basic Blue 54 , CAS No.38901-83-6

CAS: 38901-83-6 Cat. No.: C668079 Molecular Weight: 327.4

Synonyms

Basic Blue 54 | C.I. Basic Blue 54 | 4-[(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]-N,N-dimethylaniline | C.I. 11052 | DTXSID50192146 | BDBM50363721 | Benzothiazolium, 2-((4-(dimethylamino)phenyl)azo)-6-methoxy-3-methyl-

Storage

Room temperature

Specifications

Synonyms

Basic Blue 54 | C.I. Basic Blue 54 | 4-[(6-methoxy-3-methyl-1, 3-benzothiazol-3-ium-2-yl)diazenyl]-N, N-dimethylaniline | C.I. 11052 | DTXSID50192146 | BDBM50363721 | Benzothiazolium, 2-((4-(dimethylamino)phenyl)azo)-6-methoxy-3-methyl-

Storage

Room temperature

Product Properties

• ALogP: 4.7

Names and Identifiers

• Canonical Smiles: C[N+]1=C(SC2=C1C=CC(=C2)OC)N=NC3=CC=C(C=C3)N(C)C
• IUPAC Name: 4-[(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]-N,N-dimethylaniline
• InChIKey: WVUKFQBBZVBJRZ-UHFFFAOYSA-N
• INCHI: 1S/C17H19N4OS/c1-20(2)13-7-5-12(6-8-13)18-19-17-21(3)15-10-9-14(22-4)11-16(15)23-17/h5-11H,1-4H3/q+1
• Isomeric SMILES: C[N+]1=C(SC2=C1C=CC(=C2)OC)N=NC3=CC=C(C=C3)N(C)C
• Molecular Weight: 327.4
• Reaxy-Rn: 4157102
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4157102&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: Dialkylarylamines Anisoles Aniline and substituted anilines Alkyl aryl ethers Thiazoles Heteroaromatic compounds Azo compounds Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1,3-benzothiazole - Anisole - Aniline or substituted anilines - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Azole - Heteroaromatic compound - Thiazole - Azo compound - Tertiary amine - Ether - Azacycle - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic nitrogen compound - Organic oxygen compound - Amine - Organic cation - 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(Human)

INSR Tclin Insulin receptor (1 Activities)

Discover Target: INSR

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

INSR Tclin Insulin receptor (5558 Activities)

Discover Target: INSR

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 327.400 g/mol
• XLogP3: 4.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 327.128 Da
• Monoisotopic Mass: 327.128 Da
• Topological Polar Surface Area: 69.300 Ų
• Heavy Atom Count: 23
• Formal Charge: 1
• Complexity: 411.000
• 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