3-[2-[(E)-(3-ethyl-5-methylsulfanyl-1,3-benzothiazol-2-ylidene)methyl]-5-methoxy-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate

Systemtic Name: 3-[2-[(E)-(3-ethyl-5-methylsulfanyl-1,3-benzothiazol-2-ylidene)methyl]-5-methoxy-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate Openeye Name: 3-[2-[(E)-(3-ethyl-5-methylsulfanyl-1,3-benzothiazol-2-ylidene)methyl]-5-methoxy-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate CAS Name: 3-[2-[(E)-[3-ethyl-5-(methylthio)-1,3-benzothiazol-2-ylidene]methyl]-5-methoxy-1,3-benzothiazol-3-ium-3-yl]-1-propanesulfonate IUPAC Name: 3-[2-[(E)-(3-ethyl-5-methylsulfanyl-1,3-benzothiazol-2-ylidene)methyl]-5-methoxy-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate Traditional Name: 3-[2-[(E)-[3-ethyl-5-(methylthio)-1,3-benzothiazol-2-ylidene]methyl]-5-methoxy-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate Formula: C22H24N2O4S4 MolecularWeight: 508.69696

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Descriptors Computed from Structure

Canonical SMILES:

CCN1C2=C(C=CC(=C2)SC)SC1=CC3=[N+](C4=C(S3)C=CC(=C4)OC)CCCS(=O)(=O)[O-]

Isomeric SMILES

CCN\1C2=C(C=CC(=C2)SC)S/C1=C/C3=[N+](C4=C(S3)C=CC(=C4)OC)CCCS(=O)(=O)[O-]

InChI

InChI=1S/C22H24N2O4S4/c1-4-23-18-13-16(29-3)7-9-20(18)30-21(23)14-22-24(10-5-11-32(25,26)27)17-12-15(28-2)6-8-19(17)31-22/h6-9,12-14H,4-5,10-11H2,1-3H3