3-[(2Z)-2-[(3-methyl-5-thiophen-2-yl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-thiophen-2-yl-1,3-benzothiazol-3-yl]propane-1-sulfonic acid

Systemtic Name: 3-[(2Z)-2-[(3-methyl-5-thiophen-2-yl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-thiophen-2-yl-1,3-benzothiazol-3-yl]propane-1-sulfonic acid Openeye Name: 3-[(2Z)-2-[[3-methyl-5-(2-thienyl)-1,3-benzothiazol-3-ium-2-yl]methylene]-5-(2-thienyl)-1,3-benzothiazol-3-yl]propane-1-sulfonic acid CAS Name: 3-[(2Z)-2-[(3-methyl-5-thiophen-2-yl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-thiophen-2-yl-1,3-benzothiazol-3-yl]-1-propanesulfonic acid IUPAC Name: 3-[(2Z)-2-[(3-methyl-5-thiophen-2-yl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-thiophen-2-yl-1,3-benzothiazol-3-yl]propane-1-sulfonic acid Traditional Name: 3-[(2Z)-2-[[3-methyl-5-(2-thienyl)-1,3-benzothiazol-3-ium-2-yl]methylene]-5-(2-thienyl)-1,3-benzothiazol-3-yl]propane-1-sulfonic acid Formula: C27H23N2O3S5+ MolecularWeight: 583.80812

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Descriptors Computed from Structure

Canonical SMILES:

C[N+]1=C(SC2=C1C=C(C=C2)C3=CC=CS3)C=C4N(C5=C(S4)C=CC(=C5)C6=CC=CS6)CCCS(=O)(=O)O

Isomeric SMILES

C[N+]1=C(SC2=C1C=C(C=C2)C3=CC=CS3)/C=C\4/N(C5=C(S4)C=CC(=C5)C6=CC=CS6)CCCS(=O)(=O)O

InChI

InChI=1S/C27H22N2O3S5/c1-28-20-15-18(22-5-2-12-33-22)7-9-24(20)35-26(28)17-27-29(11-4-14-37(30,31)32)21-16-19(8-10-25(21)36-27)23-6-3-13-34-23/h2-3,5-10,12-13,15-17H,4,11,14H2,1H3/p+1