chempirical

2-(4-Aminophenyl)-6-methyl-7-benzothiazolesulfonic acid

C14H12N2O3S2CAS 130-17-6320.38 g/mol

Open in Covalent MOL file
NNH2SSOOHO
Primary amineSulfonic acid

Properties

Molecular formula
C14H12N2O3S2
Molar mass
320.38 g/mol
Exact mass
320.0289 Da
Melting point
319 °C
logP
3.10Crippen estimate
Polar surface area
93.3 Ų
H-bond donors / acceptors
2 / 5
Rotatable bonds
2

Identifiers

CAS number
130-17-6
SMILES
Cc1ccc2nc(-c3ccc(N)cc3)sc2c1S(=O)(=O)O
InChIKey
KGZUHYIHYBDNLC-UHFFFAOYSA-N
InChI
InChI=1S/C14H12N2O3S2/c1-8-2-7-11-12(13(8)21(17,18)19)20-14(16-11)9-3-5-10(15)6-4-9/h2-7H,15H2,1H3,(H,17,18,19)

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Names and synonyms

11 names
  • 7-Benzothiazolesulfonic acid, 2-(4-aminophenyl)-6-methyl-
  • 7-Benzothiazolesulfonic acid, 2-(p-aminophenyl)-6-methyl-
  • 2-(p-Aminophenyl)-6-methyl-7-benzothiazolesulfonic acid
  • Dehydrothio-p-toluidinesulfonic acid
  • p-(6-Methyl-7-sulfobenzothiazole)aniline
  • 2-(4′-Aminophenyl)-6-methylbenzothiazole-7-sulfonic acid
  • NSC 203387
  • NSC 44566
  • 2-(4-Aminophenyl)-6-methylbenzothiazolesulfonic acid
  • 2-(4-Aminophenyl)-6-methylbenzothiazole-7-sulphonic acid
  • 2-(4-Aminophenyl)-6-methyl-1,3-benzothiazole-7-sulfonic acid

Work with 2-(4-Aminophenyl)-6-methyl-7-benzothiazolesulfonic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

2-(4-Aminophenyl)-6-methylbenzothiazole92-36-444 % similar 5-Amino-2-methylbenzenesulfonic acid118-88-743 % similar 2-(4-Aminophenyl)benzothiazole6278-73-540 % similar 3-Amino-4-methylbenzenesulfonic acid618-03-137 % similar Sulfanilic acid121-57-337 % similar Direct yellow 810130-29-736 % similar 4-Amino-3-methylbenzenesulfonic acid98-33-935 % similar 2,5-Diaminotoluene sulfate615-50-934 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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