3-[2-[(E)-2-[(Z)-[3-(2-carboxyethyl)-5-chloranyl-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-5-chloranyl-2H-1,3-benzothiazol-1-ium-3-yl]propane-1-sulfonate

Systemtic Name: 3-[2-[(E)-2-[(Z)-[3-(2-carboxyethyl)-5-chloranyl-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-5-chloranyl-2H-1,3-benzothiazol-1-ium-3-yl]propane-1-sulfonate Openeye Name: 3-[2-[(E)-2-[(Z)-[3-(2-carboxyethyl)-5-chloro-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-5-chloro-2H-1,3-benzothiazol-1-ium-3-yl]propane-1-sulfonate CAS Name: 3-[2-[(E)-2-[(Z)-[3-(2-carboxyethyl)-5-chloro-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-5-chloro-2H-1,3-benzothiazol-1-ium-3-yl]-1-propanesulfonate IUPAC Name: 3-[2-[(E)-2-[(Z)-[3-(2-carboxyethyl)-5-chloro-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-5-chloro-2H-1,3-benzothiazol-1-ium-3-yl]propane-1-sulfonate Traditional Name: 3-[2-[(E)-2-[(Z)-[3-(2-carboxyethyl)-5-chloro-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-5-chloro-2H-1,3-benzothiazol-1-ium-3-yl]propane-1-sulfonate Formula: C25H26Cl2N2O5S3 MolecularWeight: 601.58534

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Descriptors Computed from Structure

Canonical SMILES:

CCC(=CC1N(C2=C([SH+]1)C=CC(=C2)Cl)CCCS(=O)(=O)[O-])C=C3N(C4=C(S3)C=CC(=C4)Cl)CCC(=O)O

Isomeric SMILES

CC/C(=C\C1N(C2=C([SH+]1)C=CC(=C2)Cl)CCCS(=O)(=O)[O-])/C=C\3/N(C4=C(S3)C=CC(=C4)Cl)CCC(=O)O

InChI

InChI=1S/C25H26Cl2N2O5S3/c1-2-16(13-24-29(10-8-25(30)31)20-15-18(27)5-7-22(20)36-24)12-23-28(9-3-11-37(32,33)34)19-14-17(26)4-6-21(19)35-23/h4-7,12-15,23H,2-3,8-11H2,1H3,(H,30,31)(H,32,33,34)/b16-12+,24-13-