3-[2-[(E)-2-(1-phenyl-3-thiophen-2-yl-pyrazol-4-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate

Systemtic Name: 3-[2-[(E)-2-(1-phenyl-3-thiophen-2-yl-pyrazol-4-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate Openeye Name: 3-[2-[(E)-2-[1-phenyl-3-(2-thienyl)pyrazol-4-yl]vinyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate CAS Name: 3-[2-[(E)-2-(1-phenyl-3-thiophen-2-yl-4-pyrazolyl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]-1-propanesulfonate IUPAC Name: 3-[2-[(E)-2-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate Traditional Name: 3-[2-[(E)-2-[1-phenyl-3-(2-thienyl)pyrazol-4-yl]vinyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate Formula: C25H21N3O3S3 MolecularWeight: 507.64754

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)N2C=C(C(=N2)C3=CC=CS3)C=CC4=[N+](C5=CC=CC=C5S4)CCCS(=O)(=O)[O-]

Isomeric SMILES

C1=CC=C(C=C1)N2C=C(C(=N2)C3=CC=CS3)/C=C/C4=[N+](C5=CC=CC=C5S4)CCCS(=O)(=O)[O-]

InChI

InChI=1S/C25H21N3O3S3/c29-34(30,31)17-7-15-27-21-10-4-5-11-22(21)33-24(27)14-13-19-18-28(20-8-2-1-3-9-20)26-25(19)23-12-6-16-32-23/h1-6,8-14,16,18H,7,15,17H2