3-[2-[(E)-2-(2-methyl-1H-indol-3-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate

Systemtic Name: 3-[2-[(E)-2-(2-methyl-1H-indol-3-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate Openeye Name: 3-[2-[(E)-2-(2-methyl-1H-indol-3-yl)vinyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate CAS Name: 3-[2-[(E)-2-(2-methyl-1H-indol-3-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]-1-propanesulfonate IUPAC Name: 3-[2-[(E)-2-(2-methyl-1H-indol-3-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate Traditional Name: 3-[2-[(E)-2-(2-methyl-1H-indol-3-yl)vinyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate Formula: C21H20N2O3S2 MolecularWeight: 412.5251

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C2=CC=CC=C2N1)C=CC3=[N+](C4=CC=CC=C4S3)CCCS(=O)(=O)[O-]

Isomeric SMILES

CC1=C(C2=CC=CC=C2N1)/C=C/C3=[N+](C4=CC=CC=C4S3)CCCS(=O)(=O)[O-]

InChI

InChI=1S/C21H20N2O3S2/c1-15-16(17-7-2-3-8-18(17)22-15)11-12-21-23(13-6-14-28(24,25)26)19-9-4-5-10-20(19)27-21/h2-5,7-12H,6,13-14H2,1H3,(H,24,25,26)