3-[2-[(Z)-(3-ethyl-6-methoxy-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate

Systemtic Name: 3-[2-[(Z)-(3-ethyl-6-methoxy-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate Openeye Name: 3-[2-[(Z)-(3-ethyl-6-methoxy-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate CAS Name: 3-[2-[(Z)-(3-ethyl-6-methoxy-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]-1-propanesulfonate IUPAC Name: 3-[2-[(Z)-(3-ethyl-6-methoxy-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate Traditional Name: 3-[2-[(Z)-(3-ethyl-6-methoxy-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate Formula: C21H22N2O4S3 MolecularWeight: 462.60538

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Descriptors Computed from Structure

Canonical SMILES:

CCN1C2=C(C=C(C=C2)OC)SC1=CC3=[N+](C4=CC=CC=C4S3)CCCS(=O)(=O)[O-]

Isomeric SMILES

CCN\1C2=C(C=C(C=C2)OC)S/C1=C\C3=[N+](C4=CC=CC=C4S3)CCCS(=O)(=O)[O-]

InChI

InChI=1S/C21H22N2O4S3/c1-3-22-17-10-9-15(27-2)13-19(17)29-20(22)14-21-23(11-6-12-30(24,25)26)16-7-4-5-8-18(16)28-21/h4-5,7-10,13-14H,3,6,11-12H2,1-2H3