<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2026-04-04 06:12:49 UTC</creation_date>
  <update_date>2026-08-21 17:45:22 UTC</update_date>
  <accession/>
  <common_name>[2,6'-Bibenzothiazole]-7-sulfonic acid, 2'-(4-aminophenyl)-6-methyl-</common_name>
  <class>SmallMolecule</class>
  <description>[2,6'-Bibenzothiazole]-7-sulfonic acid, 2'-(4-aminophenyl)-6-methyl- belongs to the benzothiazoles, a class of organoheterocyclic compounds within the organic compounds. This compound has the chemical formula C21H15N3O3S3 and an average molecular weight of 453.55 g/mol.</description>
  <categories/>
  <types/>
  <synonyms>
    <synonym>(2,6'-Bibenzothiazole)-7-sulfonic acid, 2'-(4-aminophenyl)-6-methyl-</synonym>
    <synonym>2'-(4-Aminophenyl)-6-methyl-2,6'-bi-1,3-benzothiazole-7-sulfonic acid</synonym>
    <synonym>2'-(4-aminophenyl)-6-methyl[2,6'-bi-1,3-benzothiazole]-7-sulfonic acid</synonym>
    <synonym>2,6'-BIBENZO[D]THIAZOLE]-7-SULFONIC ACID 2'-(4-AMINOPHENYL)-6-METHYL-</synonym>
    <synonym>2-(4-Aminophenyl)-6-methyl(2,6'-bibenzothiazole)-7-sulphonic acid</synonym>
    <synonym>2-[2-(4-AMINOPHENYL)-1,3-BENZOTHIAZOL-6-YL]-6-METHYL-1,3-BENZOTHIAZOLE-7-SULFONIC ACID</synonym>
    <synonym>227-470-1</synonym>
    <synonym>primuline (acid form)</synonym>
    <synonym>primuline free acid</synonym>
    <synonym>[2,6'-Bibenzothiazole]-7-sulfonic acid, 2'-(4-aminophenyl)-6-methyl-</synonym>
    <synonym>[2,6'-Bibenzothiazole]-7-sulfonic acid, 2'-(4-aminophenyl)-6-methyl-, diazotized, coupled with diazotized aniline, diazotized 2-(4-aminophenyl)-6-methyl-7-benzothiazolesulfonic acid and resorcinol, sodium salts</synonym>
  </synonyms>
  <chemical_formula>C21H15N3O3S3</chemical_formula>
  <average_molecular_weight>453.55</average_molecular_weight>
  <monisotopic_moleculate_weight>453.027554</monisotopic_moleculate_weight>
  <iupac_name/>
  <traditional_iupac/>
  <cas_registry_number>5855-97-0</cas_registry_number>
  <smiles>CC1=CC=C2N=C(SC2=C1S(O)(=O)=O)C1=CC=C2N=C(SC2=C1)C1=CC=C(N)C=C1</smiles>
  <inchi>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>
  <inchikey>CTPFWVHDVOKBSN-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <kingdom>Organic compounds</kingdom>
    <super_class>Organoheterocyclic compounds</super_class>
    <class>Benzothiazoles</class>
    <sub_class/>
    <direct_parent>Benzothiazoles</direct_parent>
    <alternate_parents>
      <alternative_parent>Aniline and substituted anilines</alternative_parent>
      <alternative_parent>Arylsulfonic acids and derivatives</alternative_parent>
      <alternative_parent>Azacyclic compounds</alternative_parent>
      <alternative_parent>Heteroaromatic compounds</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Organic oxides</alternative_parent>
      <alternative_parent>Organopnictogen compounds</alternative_parent>
      <alternative_parent>Organosulfonic acids</alternative_parent>
      <alternative_parent>Primary amines</alternative_parent>
      <alternative_parent>Sulfonyls</alternative_parent>
      <alternative_parent>Thiazoles</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>1,3-benzothiazole</substituent>
      <substituent>Amine</substituent>
      <substituent>Aniline or substituted anilines</substituent>
      <substituent>Aromatic heteropolycyclic compound</substituent>
      <substituent>Arylsulfonic acid or derivatives</substituent>
      <substituent>Azacycle</substituent>
      <substituent>Azole</substituent>
      <substituent>Benzenoid</substituent>
      <substituent>Heteroaromatic compound</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Monocyclic benzene moiety</substituent>
      <substituent>Organic nitrogen compound</substituent>
      <substituent>Organic oxide</substituent>
      <substituent>Organic oxygen compound</substituent>
      <substituent>Organic sulfonic acid or derivatives</substituent>
      <substituent>Organonitrogen compound</substituent>
      <substituent>Organopnictogen compound</substituent>
      <substituent>Organosulfonic acid</substituent>
      <substituent>Organosulfonic acid or derivatives</substituent>
      <substituent>Organosulfur compound</substituent>
      <substituent>Primary amine</substituent>
      <substituent>Sulfonyl</substituent>
      <substituent>Thiazole</substituent>
    </substituents>
    <molecular_framework>Aromatic heteropolycyclic compounds</molecular_framework>
    <descriptors/>
  </taxonomy>
  <status>Detected and Not Quantified</status>
  <origin/>
  <cellular_locations/>
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  <tissue_locations/>
  <pathways/>
  <state/>
  <appearance/>
  <experimental_properties>
    <property>
      <kind>logp</kind>
      <value>4.6</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>average_mass</kind>
      <value>453.55</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>453.027554</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>CC1=CC=C2N=C(SC2=C1S(O)(=O)=O)C1=CC=C2N=C(SC2=C1)C1=CC=C(N)C=C1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C21H15N3O3S3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>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)</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>CTPFWVHDVOKBSN-UHFFFAOYSA-N</value>
      <source>ChemAxon</source>
    </property>
  </predicted_properties>
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  <pubchem_compound_id>79954</pubchem_compound_id>
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  <chemspider_id>72219</chemspider_id>
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</compound>
