3-[2-[(E)-2-[(Z)-[3-ethyl-5-(methylperoxymethyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-5-methyl-3a,7a-dihydro-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid

Systemtic Name: 3-[2-[(E)-2-[(Z)-[3-ethyl-5-(methylperoxymethyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-5-methyl-3a,7a-dihydro-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid Openeye Name: 3-[2-[(E)-2-[(Z)-[3-ethyl-5-(methylperoxymethyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-5-methyl-3a,7a-dihydro-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid CAS Name: 3-[2-[(E)-2-[(Z)-[3-ethyl-5-(methyldioxymethyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-5-methyl-3a,7a-dihydro-1,3-benzothiazol-3-ium-3-yl]-1-propanesulfonic acid IUPAC Name: 3-[2-[(E)-2-[(Z)-[3-ethyl-5-(methylperoxymethyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-5-methyl-3a,7a-dihydro-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid Traditional Name: 3-[2-[(E)-2-[(Z)-[3-ethyl-5-(methylperoxymethyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-5-methyl-3a,7a-dihydro-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid Formula: C27H35N2O5S3+ MolecularWeight: 563.7722

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Descriptors Computed from Structure

Canonical SMILES:

CCC(=CC1=[N+](C2C=C(C=CC2S1)C)CCCS(=O)(=O)O)C=C3N(C4=C(S3)C=CC(=C4)COOC)CC

Isomeric SMILES

CC/C(=C\C1=[N+](C2C=C(C=CC2S1)C)CCCS(=O)(=O)O)/C=C\3/N(C4=C(S3)C=CC(=C4)COOC)CC

InChI

InChI=1S/C27H34N2O5S3/c1-5-20(16-26-28(6-2)23-15-21(18-34-33-4)9-11-25(23)35-26)17-27-29(12-7-13-37(30,31)32)22-14-19(3)8-10-24(22)36-27/h8-11,14-17,22,24H,5-7,12-13,18H2,1-4H3/p+1