3-[2-[(E)-2-(3-methoxy-5-nitro-4-oxidanyl-phenyl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid

Systemtic Name: 3-[2-[(E)-2-(3-methoxy-5-nitro-4-oxidanyl-phenyl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid Openeye Name: 3-[2-[(E)-2-(4-hydroxy-3-methoxy-5-nitro-phenyl)vinyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid CAS Name: 3-[2-[(E)-2-(4-hydroxy-3-methoxy-5-nitrophenyl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]-1-propanesulfonic acid IUPAC Name: 3-[2-[(E)-2-(4-hydroxy-3-methoxy-5-nitrophenyl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid Traditional Name: 3-[2-[(E)-2-(4-hydroxy-3-methoxy-5-nitro-phenyl)vinyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid Formula: C19H19N2O7S2+ MolecularWeight: 451.49336

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC1=CC(=CC(=C1O)[N+](=O)[O-])C=CC2=[N+](C3=CC=CC=C3S2)CCCS(=O)(=O)O

Isomeric SMILES

COC1=CC(=CC(=C1O)[N+](=O)[O-])/C=C/C2=[N+](C3=CC=CC=C3S2)CCCS(=O)(=O)O

InChI

InChI=1S/C19H18N2O7S2/c1-28-16-12-13(11-15(19(16)22)21(23)24)7-8-18-20(9-4-10-30(25,26)27)14-5-2-3-6-17(14)29-18/h2-3,5-8,11-12H,4,9-10H2,1H3,(H,25,26,27)/p+1