4-[[1,3-benzothiazol-2-yl-(4-nitrophenyl)sulfonyl-carbamothioyl]-(4-nitrophenyl)sulfonyl-amino]phthalic acid

Systemtic Name: 4-[[1,3-benzothiazol-2-yl-(4-nitrophenyl)sulfonyl-carbamothioyl]-(4-nitrophenyl)sulfonyl-amino]phthalic acid Openeye Name: 4-[[1,3-benzothiazol-2-yl-(4-nitrophenyl)sulfonyl-carbamothioyl]-(4-nitrophenyl)sulfonyl-amino]phthalic acid CAS Name: 4-[[[1,3-benzothiazol-2-yl-(4-nitrophenyl)sulfonylamino]-sulfanylidenemethyl]-(4-nitrophenyl)sulfonylamino]phthalic acid IUPAC Name: 4-[[1,3-benzothiazol-2-yl-(4-nitrophenyl)sulfonylcarbamothioyl]-(4-nitrophenyl)sulfonylamino]phthalic acid Traditional Name: 4-[[1,3-benzothiazol-2-yl(nosyl)thiocarbamoyl]-nosyl-amino]phthalic acid Formula: C28H17N5O12S4 MolecularWeight: 743.72088

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)N=C(S2)N(C(=S)N(C3=CC(=C(C=C3)C(=O)O)C(=O)O)S(=O)(=O)C4=CC=C(C=C4)[N+](=O)[O-])S(=O)(=O)C5=CC=C(C=C5)[N+](=O)[O-]

Isomeric SMILES

C1=CC=C2C(=C1)N=C(S2)N(C(=S)N(C3=CC(=C(C=C3)C(=O)O)C(=O)O)S(=O)(=O)C4=CC=C(C=C4)[N+](=O)[O-])S(=O)(=O)C5=CC=C(C=C5)[N+](=O)[O-]

InChI

InChI=1S/C28H17N5O12S4/c34-25(35)21-14-9-18(15-22(21)26(36)37)30(48(42,43)19-10-5-16(6-11-19)32(38)39)28(46)31(27-29-23-3-1-2-4-24(23)47-27)49(44,45)20-12-7-17(8-13-20)33(40)41/h1-15H,(H,34,35)(H,36,37)