(E)-3-(1,3-benzothiazol-2-yl)-4-[1-(2-cyanoethyl)-3-phenyl-pyrazol-4-yl]but-3-enoate

Systemtic Name: (E)-3-(1,3-benzothiazol-2-yl)-4-[1-(2-cyanoethyl)-3-phenyl-pyrazol-4-yl]but-3-enoate Openeye Name: (E)-3-(1,3-benzothiazol-2-yl)-4-[1-(2-cyanoethyl)-3-phenyl-pyrazol-4-yl]but-3-enoate CAS Name: (E)-3-(1,3-benzothiazol-2-yl)-4-[1-(2-cyanoethyl)-3-phenyl-4-pyrazolyl]-3-butenoate IUPAC Name: (E)-3-(1,3-benzothiazol-2-yl)-4-[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]but-3-enoate Traditional Name: (E)-3-(1,3-benzothiazol-2-yl)-4-[1-(2-cyanoethyl)-3-phenyl-pyrazol-4-yl]but-3-enoate Formula: C23H17N4O2S- MolecularWeight: 413.47168

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)C2=NN(C=C2C=C(CC(=O)[O-])C3=NC4=CC=CC=C4S3)CCC#N

Isomeric SMILES

C1=CC=C(C=C1)C2=NN(C=C2/C=C(\CC(=O)[O-])/C3=NC4=CC=CC=C4S3)CCC#N

InChI

InChI=1S/C23H18N4O2S/c24-11-6-12-27-15-18(22(26-27)16-7-2-1-3-8-16)13-17(14-21(28)29)23-25-19-9-4-5-10-20(19)30-23/h1-5,7-10,13,15H,6,12,14H2,(H,28,29)/p-1/b17-13+