3-[5-(furan-2-yl)-2-[(E)-[3-[4-(methylsulfonylamino)-4-oxidanylidene-butyl]-5-(trifluoromethyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid

Systemtic Name: 3-[5-(furan-2-yl)-2-[(E)-[3-[4-(methylsulfonylamino)-4-oxidanylidene-butyl]-5-(trifluoromethyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid Openeye Name: 3-[5-(2-furyl)-2-[(E)-[3-[4-(methanesulfonamido)-4-oxo-butyl]-5-(trifluoromethyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid CAS Name: 3-[5-(2-furanyl)-2-[(E)-[3-[4-(methanesulfonamido)-4-oxobutyl]-5-(trifluoromethyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]-1-propanesulfonic acid IUPAC Name: 3-[5-(furan-2-yl)-2-[(E)-[3-[4-(methanesulfonamido)-4-oxobutyl]-5-(trifluoromethyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid Traditional Name: 3-[5-(2-furyl)-2-[(E)-[3-[4-keto-4-(methanesulfonamido)butyl]-5-(trifluoromethyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid Formula: C28H27F3N3O7S4+ MolecularWeight: 702.78509

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)NC(=O)CCCN1C2=C(C=CC(=C2)C(F)(F)F)SC1=CC3=[N+](C4=C(S3)C=CC(=C4)C5=CC=CO5)CCCS(=O)(=O)O

Isomeric SMILES

CS(=O)(=O)NC(=O)CCCN\1C2=C(C=CC(=C2)C(F)(F)F)S/C1=C/C3=[N+](C4=C(S3)C=CC(=C4)C5=CC=CO5)CCCS(=O)(=O)O

InChI

InChI=1S/C28H26F3N3O7S4/c1-44(36,37)32-25(35)6-2-11-33-21-16-19(28(29,30)31)8-10-24(21)43-26(33)17-27-34(12-4-14-45(38,39)40)20-15-18(7-9-23(20)42-27)22-5-3-13-41-22/h3,5,7-10,13,15-17H,2,4,6,11-12,14H2,1H3,(H-,32,35,38,39,40)/p+1