3-[2-[(E)-2-[(E)-(5-chloranyl-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-methyl-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid

Systemtic Name: 3-[2-[(E)-2-[(E)-(5-chloranyl-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-methyl-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid Openeye Name: 3-[2-[(E)-2-[(E)-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-methyl-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid CAS Name: 3-[2-[(E)-2-[(E)-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-methyl-1,3-benzothiazol-3-ium-3-yl]-1-propanesulfonic acid IUPAC Name: 3-[2-[(E)-2-[(E)-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-methyl-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid Traditional Name: 3-[2-[(E)-2-[(E)-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-methyl-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid Formula: C25H28ClN2O3S3+ MolecularWeight: 536.14942

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Descriptors Computed from Structure

Canonical SMILES:

CCC(=CC1=[N+](C2=C(S1)C=CC(=C2)C)CCCS(=O)(=O)O)C=C3N(C4=C(S3)C=CC(=C4)Cl)CC

Isomeric SMILES

CC/C(=C\C1=[N+](C2=C(S1)C=CC(=C2)C)CCCS(=O)(=O)O)/C=C/3\N(C4=C(S3)C=CC(=C4)Cl)CC

InChI

InChI=1S/C25H27ClN2O3S3/c1-4-18(14-24-27(5-2)21-16-19(26)8-10-23(21)32-24)15-25-28(11-6-12-34(29,30)31)20-13-17(3)7-9-22(20)33-25/h7-10,13-16H,4-6,11-12H2,1-3H3/p+1