ChemFOnt: Showing chemical card for [2,6'-Bibenzothiazole]-7-sulfonic acid, 2'-(4-aminophenyl)-6-methyl- (CFc000226529)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:50:50 UTC

Chemfont ID

CFc000226529

Molecule Identification

Common Name

[2,6'-Bibenzothiazole]-7-sulfonic acid, 2'-(4-aminophenyl)-6-methyl-

Definition

[2,6'-Bibenzothiazole]-7-sulfonic acid, 2'-(4-aminophenyl)-6-methyl-, also known as 2-(4-aminophenyl)-6-methyl(2,6'-bibenzothiazole)-7-sulphonic acid or primuline free acid, 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). Based on a literature review very few articles have been published on [2,6'-Bibenzothiazole]-7-sulfonic acid, 2'-(4-aminophenyl)-6-methyl-.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-(4-Aminophenyl)-6-methyl(2,6'-bibenzothiazole)-7-sulphonic acid	ChEBI
Primuline free acid	ChEBI
2-(4-Aminophenyl)-6-methyl(2,6'-bibenzothiazole)-7-sulfonate	Generator
2-(4-Aminophenyl)-6-methyl(2,6'-bibenzothiazole)-7-sulfonic acid	Generator
2-(4-Aminophenyl)-6-methyl(2,6'-bibenzothiazole)-7-sulphonate	Generator

Chemical Formula

C₂₁H₁₅N₃O₃S₃

Average Molecular Weight

453.55

Monoisotopic Molecular Weight

453.027554877

IUPAC Name

2-[2-(4-aminophenyl)-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonic acid

Traditional Name

2-[2-(4-aminophenyl)-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonic acid

CAS Registry Number

Not Available

SMILES

CC1=C(C2=C(C=C1)N=C(S2)C1=CC2=C(C=C1)N=C(S2)C1=CC=C(N)C=C1)S(O)(=O)=O

InChI Identifier

InChI=1S/C21H15N3O3S3/c1-11-2-8-16-18(19(11)30(25,26)27)29-21(24-16)13-5-9-15-17(10-13)28-20(23-15)12-3-6-14(22)7-4-12/h2-10H,22H2,1H3,(H,25,26,27)

InChI Key

CTPFWVHDVOKBSN-UHFFFAOYSA-N

Chemical Taxonomy

Description

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).

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzothiazoles

Sub Class

Not Available

Direct Parent

Benzothiazoles

Alternative Parents

Substituents

Arylsulfonic acid or derivatives
1,3-benzothiazole
Aniline or substituted anilines
Monocyclic benzene moiety
Benzenoid
Azole
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Organosulfonic acid
Sulfonyl
Thiazole
Heteroaromatic compound
Azacycle
Organic nitrogen compound
Primary amine
Organosulfur compound
Amine
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.0088 g/L	ALOGPS
logP	2.32	ALOGPS
logP	4.72	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	-3	ChemAxon
pKa (Strongest Basic)	3.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	106.17 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	138.77 m³·mol⁻¹	ChemAxon
Polarizability	47.8 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0246993

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

72219

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

79954

PDB ID

Not Available

ChEBI ID

90402

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for [2,6'-Bibenzothiazole]-7-sulfonic acid, 2'-(4-aminophenyl)-6-methyl- (CFc000226529)

MOL for CFc000226529 ([2,6'-Bibenzothiazole]-7-sulfonic acid, 2'-(4-aminophenyl)-6-methyl-)

3D MOL for CFc000226529 ([2,6'-Bibenzothiazole]-7-sulfonic acid, 2'-(4-aminophenyl)-6-methyl-)

3D SDF for CFc000226529 ([2,6'-Bibenzothiazole]-7-sulfonic acid, 2'-(4-aminophenyl)-6-methyl-)

3D-SDF for CFc000226529 ([2,6'-Bibenzothiazole]-7-sulfonic acid, 2'-(4-aminophenyl)-6-methyl-)

PDB for CFc000226529 ([2,6'-Bibenzothiazole]-7-sulfonic acid, 2'-(4-aminophenyl)-6-methyl-)

3D PDB for CFc000226529 ([2,6'-Bibenzothiazole]-7-sulfonic acid, 2'-(4-aminophenyl)-6-methyl-)

SMILES for CFc000226529 ([2,6'-Bibenzothiazole]-7-sulfonic acid, 2'-(4-aminophenyl)-6-methyl-)

INCHI for CFc000226529 ([2,6'-Bibenzothiazole]-7-sulfonic acid, 2'-(4-aminophenyl)-6-methyl-)

Structure for CFc000226529 ([2,6'-Bibenzothiazole]-7-sulfonic acid, 2'-(4-aminophenyl)-6-methyl-)

3D Structure for CFc000226529 ([2,6'-Bibenzothiazole]-7-sulfonic acid, 2'-(4-aminophenyl)-6-methyl-)