3-[(2Z)-4-phenyl-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-thiazol-3-yl]propane-1-sulfonic acid

Systemtic Name: 3-[(2Z)-4-phenyl-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-thiazol-3-yl]propane-1-sulfonic acid Openeye Name: 3-[(2Z)-4-phenyl-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylene]thiazol-3-yl]propane-1-sulfonic acid CAS Name: 3-[(2Z)-4-phenyl-2-[[1-(3-sulfopropyl)-2-benzo[e][1,3]benzothiazol-1-iumyl]methylidene]-3-thiazolyl]-1-propanesulfonic acid IUPAC Name: 3-[(2Z)-4-phenyl-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]-1,3-thiazol-3-yl]propane-1-sulfonic acid Traditional Name: 3-[(2Z)-4-phenyl-2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylene]-4-thiazolin-3-yl]propane-1-sulfonic acid Formula: C27H27N2O6S4+ MolecularWeight: 603.77308

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)C2=CSC(=CC3=[N+](C4=C(S3)C=CC5=CC=CC=C54)CCCS(=O)(=O)O)N2CCCS(=O)(=O)O

Isomeric SMILES

C1=CC=C(C=C1)C2=CS/C(=C\C3=[N+](C4=C(S3)C=CC5=CC=CC=C54)CCCS(=O)(=O)O)/N2CCCS(=O)(=O)O

InChI

InChI=1S/C27H26N2O6S4/c30-38(31,32)16-6-14-28-23(21-9-2-1-3-10-21)19-36-25(28)18-26-29(15-7-17-39(33,34)35)27-22-11-5-4-8-20(22)12-13-24(27)37-26/h1-5,8-13,18-19H,6-7,14-17H2,(H-,30,31,32,33,34,35)/p+1