(5E)-5-(1,3-benzothiazol-2-ylimino)-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid

Systemtic Name: (5E)-5-(1,3-benzothiazol-2-ylimino)-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid Openeye Name: (5E)-5-(1,3-benzothiazol-2-ylimino)-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid CAS Name: (5E)-5-(1,3-benzothiazol-2-ylimino)-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid IUPAC Name: (5E)-5-(1,3-benzothiazol-2-ylimino)-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic acid Traditional Name: (5E)-5-(1,3-benzothiazol-2-ylimino)-1-(4-sulfophenyl)-2-pyrazoline-3-carboxylic acid Formula: C17H12N4O5S2 MolecularWeight: 416.43098

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Descriptors Computed from Structure

Canonical SMILES:

C1C(=NN(C1=NC2=NC3=CC=CC=C3S2)C4=CC=C(C=C4)S(=O)(=O)O)C(=O)O

Isomeric SMILES

C\1C(=NN(/C1=N/C2=NC3=CC=CC=C3S2)C4=CC=C(C=C4)S(=O)(=O)O)C(=O)O

InChI

InChI=1S/C17H12N4O5S2/c22-16(23)13-9-15(19-17-18-12-3-1-2-4-14(12)27-17)21(20-13)10-5-7-11(8-6-10)28(24,25)26/h1-8H,9H2,(H,22,23)(H,24,25,26)/b19-15+