3-[(2E)-5-bromanyl-2-[[3-(carboxymethyl)thieno[2,3-d][1,3]thiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate

Systemtic Name: 3-[(2E)-5-bromanyl-2-[[3-(carboxymethyl)thieno[2,3-d][1,3]thiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate Openeye Name: 3-[(2E)-5-bromo-2-[[3-(carboxymethyl)thieno[2,3-d]thiazol-3-ium-2-yl]methylene]-1,3-benzothiazol-3-yl]propane-1-sulfonate CAS Name: 3-[(2E)-5-bromo-2-[[3-(carboxymethyl)-2-thieno[2,3-d]thiazol-3-iumyl]methylidene]-1,3-benzothiazol-3-yl]-1-propanesulfonate IUPAC Name: 3-[(2E)-5-bromo-2-[[3-(carboxymethyl)thieno[2,3-d][1,3]thiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate Traditional Name: 3-[(2E)-5-bromo-2-[[3-(carboxymethyl)thieno[2,3-d]thiazol-3-ium-2-yl]methylene]-1,3-benzothiazol-3-yl]propane-1-sulfonate Formula: C18H15BrN2O5S4 MolecularWeight: 547.4861

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC2=C(C=C1Br)N(C(=CC3=[N+](C4=C(S3)C=CS4)CC(=O)O)S2)CCCS(=O)(=O)[O-]

Isomeric SMILES

C1=CC2=C(C=C1Br)N(/C(=C\C3=[N+](C4=C(S3)C=CS4)CC(=O)O)/S2)CCCS(=O)(=O)[O-]

InChI

InChI=1S/C18H15BrN2O5S4/c19-11-2-3-13-12(8-11)20(5-1-7-30(24,25)26)15(28-13)9-16-21(10-17(22)23)18-14(29-16)4-6-27-18/h2-4,6,8-9H,1,5,7,10H2,(H-,22,23,24,25,26)