5-(1,3-benzothiazol-2-ylimino)-1-(4-sulfonatophenyl)-4H-pyrazole-3-carboxylate

Systemtic Name: 5-(1,3-benzothiazol-2-ylimino)-1-(4-sulfonatophenyl)-4H-pyrazole-3-carboxylate Openeye Name: 5-(1,3-benzothiazol-2-ylimino)-1-(4-sulfonatophenyl)-4H-pyrazole-3-carboxylate CAS Name: 5-(1,3-benzothiazol-2-ylimino)-1-(4-sulfonatophenyl)-4H-pyrazole-3-carboxylate IUPAC Name: 5-(1,3-benzothiazol-2-ylimino)-1-(4-sulfonatophenyl)-4H-pyrazole-3-carboxylate Traditional Name: 5-(1,3-benzothiazol-2-ylimino)-1-(4-sulfonatophenyl)-2-pyrazoline-3-carboxylate Formula: C17H10N4O5S2-2 MolecularWeight: 414.4151

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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

C1C(=NN(C1=NC2=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)/p-2