2-[(2E)-2-[(2E)-2-[[3-(carboxymethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonate

Systemtic Name: 2-[(2E)-2-[(2E)-2-[[3-(carboxymethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonate Openeye Name: 2-[(2E)-2-[(2E)-2-[[3-(carboxymethyl)-1,3-benzothiazol-3-ium-2-yl]methylene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonate CAS Name: 2-[(2E)-2-[(2E)-2-[[3-(carboxymethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonate IUPAC Name: 2-[(2E)-2-[(2E)-2-[[3-(carboxymethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonate Traditional Name: 2-[(2E)-2-[(E)-3-[3-(carboxymethyl)-1,3-benzothiazol-3-ium-2-yl]-2-ethyl-prop-2-enylidene]-5-phenyl-1,3-benzoxazol-3-yl]ethanesulfonate Formula: C29H26N2O6S2 MolecularWeight: 562.65654

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Descriptors Computed from Structure

Canonical SMILES:

CCC(=CC1=[N+](C2=CC=CC=C2S1)CC(=O)O)C=C3N(C4=C(O3)C=CC(=C4)C5=CC=CC=C5)CCS(=O)(=O)[O-]

Isomeric SMILES

CC/C(=C\C1=[N+](C2=CC=CC=C2S1)CC(=O)O)/C=C/3\N(C4=C(O3)C=CC(=C4)C5=CC=CC=C5)CCS(=O)(=O)[O-]

InChI

InChI=1S/C29H26N2O6S2/c1-2-20(17-28-31(19-29(32)33)23-10-6-7-11-26(23)38-28)16-27-30(14-15-39(34,35)36)24-18-22(12-13-25(24)37-27)21-8-4-3-5-9-21/h3-13,16-18H,2,14-15,19H2,1H3,(H-,32,33,34,35,36)