3-[(2Z)-2-[(3-butyl-5-chloranyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate

Systemtic Name: 3-[(2Z)-2-[(3-butyl-5-chloranyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate Openeye Name: 3-[(2Z)-2-[(3-butyl-5-chloro-1,3-benzothiazol-3-ium-2-yl)methylene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate CAS Name: 3-[(2Z)-2-[(3-butyl-5-chloro-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazol-3-yl]-1-propanesulfonate IUPAC Name: 3-[(2Z)-2-[(3-butyl-5-chloro-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate Traditional Name: 3-[(2Z)-2-[(3-butyl-5-chloro-1,3-benzothiazol-3-ium-2-yl)methylene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate Formula: C28H27ClN2O4S2 MolecularWeight: 555.10798

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Descriptors Computed from Structure

Canonical SMILES:

CCCC[N+]1=C(SC2=C1C=C(C=C2)Cl)C=C3N(C4=C(O3)C=CC(=C4)C5=CC=CC=C5)CCCS(=O)(=O)[O-]

Isomeric SMILES

CCCC[N+]1=C(SC2=C1C=C(C=C2)Cl)/C=C\3/N(C4=C(O3)C=CC(=C4)C5=CC=CC=C5)CCCS(=O)(=O)[O-]

InChI

InChI=1S/C28H27ClN2O4S2/c1-2-3-14-31-24-18-22(29)11-13-26(24)36-28(31)19-27-30(15-7-16-37(32,33)34)23-17-21(10-12-25(23)35-27)20-8-5-4-6-9-20/h4-6,8-13,17-19H,2-3,7,14-16H2,1H3