3-ethyl-2-[(E)-2-[5-(3-nitrophenyl)furan-2-yl]ethenyl]-1,3-benzothiazol-3-ium iodide

Systemtic Name: 3-ethyl-2-[(E)-2-[5-(3-nitrophenyl)furan-2-yl]ethenyl]-1,3-benzothiazol-3-ium iodide Openeye Name: 3-ethyl-2-[(E)-2-[5-(3-nitrophenyl)-2-furyl]vinyl]-1,3-benzothiazol-3-ium iodide CAS Name: 3-ethyl-2-[(E)-2-[5-(3-nitrophenyl)-2-furanyl]ethenyl]-1,3-benzothiazol-3-ium iodide IUPAC Name: 3-ethyl-2-[(E)-2-[5-(3-nitrophenyl)furan-2-yl]ethenyl]-1,3-benzothiazol-3-ium iodide Traditional Name: 3-ethyl-2-[(E)-2-[5-(3-nitrophenyl)-2-furyl]vinyl]-1,3-benzothiazol-3-ium iodide Formula: C21H17IN2O3S MolecularWeight: 504.34075

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Descriptors Computed from Structure

Canonical SMILES:

CC[N+]1=C(SC2=CC=CC=C21)C=CC3=CC=C(O3)C4=CC(=CC=C4)[N+](=O)[O-].[I-]

Isomeric SMILES

CC[N+]1=C(SC2=CC=CC=C21)/C=C/C3=CC=C(O3)C4=CC(=CC=C4)[N+](=O)[O-].[I-]

InChI

InChI=1S/C21H17N2O3S.HI/c1-2-22-18-8-3-4-9-20(18)27-21(22)13-11-17-10-12-19(26-17)15-6-5-7-16(14-15)23(24)25;/h3-14H,2H2,1H3;1H/q+1;/p-1/b13-11+;