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

Systemtic Name: 3-methyl-2-[(E)-2-[5-(3-nitrophenyl)furan-2-yl]ethenyl]-1,3-benzothiazol-3-ium iodide Openeye Name: 3-methyl-2-[(E)-2-[5-(3-nitrophenyl)-2-furyl]vinyl]-1,3-benzothiazol-3-ium iodide CAS Name: 3-methyl-2-[(E)-2-[5-(3-nitrophenyl)-2-furanyl]ethenyl]-1,3-benzothiazol-3-ium iodide IUPAC Name: 3-methyl-2-[(E)-2-[5-(3-nitrophenyl)furan-2-yl]ethenyl]-1,3-benzothiazol-3-ium iodide Traditional Name: 3-methyl-2-[(E)-2-[5-(3-nitrophenyl)-2-furyl]vinyl]-1,3-benzothiazol-3-ium iodide Formula: C20H15IN2O3S MolecularWeight: 490.31417

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H15N2O3S.HI/c1-21-17-7-2-3-8-19(17)26-20(21)12-10-16-9-11-18(25-16)14-5-4-6-15(13-14)22(23)24;/h2-13H,1H3;1H/q+1;/p-1/b12-10+;