4-[5-acetamido-4-[(E,3Z)-3-[3-acetamido-5-oxidanylidene-1-(4-sulfophenyl)pyrazol-4-ylidene]prop-1-enyl]-3-oxidanylidene-1H-pyrazol-2-yl]benzenesulfonic acid

Systemtic Name: 4-[5-acetamido-4-[(E,3Z)-3-[3-acetamido-5-oxidanylidene-1-(4-sulfophenyl)pyrazol-4-ylidene]prop-1-enyl]-3-oxidanylidene-1H-pyrazol-2-yl]benzenesulfonic acid Openeye Name: 4-[5-acetamido-4-[(E,3Z)-3-[3-acetamido-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]prop-1-enyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid CAS Name: 4-[5-acetamido-4-[(E,3Z)-3-[3-acetamido-5-oxo-1-(4-sulfophenyl)-4-pyrazolylidene]prop-1-enyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid IUPAC Name: 4-[5-acetamido-4-[(E,3Z)-3-[3-acetamido-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]prop-1-enyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid Traditional Name: 4-[3-acetamido-4-[(E,3Z)-3-[3-acetamido-5-keto-1-(4-sulfophenyl)-2-pyrazolin-4-ylidene]prop-1-enyl]-5-keto-3-pyrazolin-1-yl]besylic acid Formula: C25H22N6O10S2 MolecularWeight: 630.60638

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NC1=C(C(=O)N(N1)C2=CC=C(C=C2)S(=O)(=O)O)C=CC=C3C(=NN(C3=O)C4=CC=C(C=C4)S(=O)(=O)O)NC(=O)C

Isomeric SMILES

CC(=O)NC1=C(C(=O)N(N1)C2=CC=C(C=C2)S(=O)(=O)O)/C=C/C=C\3/C(=NN(C3=O)C4=CC=C(C=C4)S(=O)(=O)O)NC(=O)C

InChI

InChI=1S/C25H22N6O10S2/c1-14(32)26-22-20(24(34)30(28-22)16-6-10-18(11-7-16)42(36,37)38)4-3-5-21-23(27-15(2)33)29-31(25(21)35)17-8-12-19(13-9-17)43(39,40)41/h3-13,28H,1-2H3,(H,26,32)(H,27,29,33)(H,36,37,38)(H,39,40,41)/b4-3+,21-5-