3-[(2E)-2-[[5-bromanyl-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-fluoranyl-1,3-benzothiazol-3-yl]propane-1-sulfonic acid

Systemtic Name: 3-[(2E)-2-[[5-bromanyl-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-fluoranyl-1,3-benzothiazol-3-yl]propane-1-sulfonic acid Openeye Name: 3-[(2E)-2-[[5-bromo-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylene]-5-fluoro-1,3-benzothiazol-3-yl]propane-1-sulfonic acid CAS Name: 3-[(2E)-2-[[5-bromo-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-fluoro-1,3-benzothiazol-3-yl]-1-propanesulfonic acid IUPAC Name: 3-[(2E)-2-[[5-bromo-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-5-fluoro-1,3-benzothiazol-3-yl]propane-1-sulfonic acid Traditional Name: 3-[(2E)-2-[[5-bromo-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylene]-5-fluoro-1,3-benzothiazol-3-yl]propane-1-sulfonic acid Formula: C21H21BrFN2O6S4+ MolecularWeight: 624.563643

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC2=C(C=C1F)N(C(=CC3=[N+](C4=C(S3)C=CC(=C4)Br)CCCS(=O)(=O)O)S2)CCCS(=O)(=O)O

Isomeric SMILES

C1=CC2=C(C=C1F)N(/C(=C\C3=[N+](C4=C(S3)C=CC(=C4)Br)CCCS(=O)(=O)O)/S2)CCCS(=O)(=O)O

InChI

InChI=1S/C21H20BrFN2O6S4/c22-14-3-5-18-16(11-14)24(7-1-9-34(26,27)28)20(32-18)13-21-25(8-2-10-35(29,30)31)17-12-15(23)4-6-19(17)33-21/h3-6,11-13H,1-2,7-10H2,(H-,26,27,28,29,30,31)/p+1