2-[2-[(1E,3E,5E)-5-(2'-carboxy-5-cyano-spiro[1,3-benzothiazol-3-ium-3,1'-aziridin-1-ium]-2-ylidene)penta-1,3-dienyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]ethanesulfonate

Systemtic Name: 2-[2-[(1E,3E,5E)-5-(2'-carboxy-5-cyano-spiro[1,3-benzothiazol-3-ium-3,1'-aziridin-1-ium]-2-ylidene)penta-1,3-dienyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]ethanesulfonate Openeye Name: 2-[2-[(1E,3E,5E)-5-(2'-carboxy-5-cyano-spiro[1,3-benzothiazol-3-ium-3,1'-aziridin-1-ium]-2-ylidene)penta-1,3-dienyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]ethanesulfonate CAS Name: 2-[2-[(1E,3E,5E)-5-(2'-carboxy-5-cyano-2-spiro[1,3-benzothiazol-3-ium-3,1'-aziridin-1-ium]ylidene)penta-1,3-dienyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]ethanesulfonate IUPAC Name: 2-[2-[(1E,3E,5E)-5-(2'-carboxy-5-cyanospiro[1,3-benzothiazol-3-ium-3,1'-aziridin-1-ium]-2-ylidene)penta-1,3-dienyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]ethanesulfonate Traditional Name: 2-[2-[(1E,3E,5E)-5-(2'-carboxy-5-cyano-spiro[1,3-benzothiazol-3-ium-3,1'-aziridin-1-ium]-2-ylidene)penta-1,3-dienyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]ethanesulfonate Formula: C31H24N3O6S2+ MolecularWeight: 598.66876

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Descriptors Computed from Structure

Canonical SMILES:

C1C([N+]12C3=C(C=CC(=C3)C#N)SC2=CC=CC=CC4=[N+](C5=C(O4)C=CC(=C5)C6=CC=CC=C6)CCS(=O)(=O)[O-])C(=O)O

Isomeric SMILES

C1C([N+]1\2C3=C(C=CC(=C3)C#N)S/C2=C/C=C/C=C/C4=[N+](C5=C(O4)C=CC(=C5)C6=CC=CC=C6)CCS(=O)(=O)[O-])C(=O)O

InChI

InChI=1S/C31H23N3O6S2/c32-19-21-11-14-28-25(17-21)34(20-26(34)31(35)36)30(41-28)10-6-2-5-9-29-33(15-16-42(37,38)39)24-18-23(12-13-27(24)40-29)22-7-3-1-4-8-22/h1-14,17-18,26H,15-16,20H2/p+1/b6-2+,9-5+,30-10+