(3R)-3-(3,5-dimethyl-1-phenyl-pyrazol-4-yl)-4-[(2-sulfanylidene-1,3-benzoxazol-3-yl)methyl]piperazin-4-ium-2-one

Systemtic Name: (3R)-3-(3,5-dimethyl-1-phenyl-pyrazol-4-yl)-4-[(2-sulfanylidene-1,3-benzoxazol-3-yl)methyl]piperazin-4-ium-2-one Openeye Name: (3R)-3-(3,5-dimethyl-1-phenyl-pyrazol-4-yl)-4-[(2-thioxo-1,3-benzoxazol-3-yl)methyl]piperazin-4-ium-2-one CAS Name: (3R)-3-(3,5-dimethyl-1-phenyl-4-pyrazolyl)-4-[(2-sulfanylidene-1,3-benzoxazol-3-yl)methyl]-2-piperazin-4-iumone IUPAC Name: (3R)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-4-[(2-sulfanylidene-1,3-benzoxazol-3-yl)methyl]piperazin-4-ium-2-one Traditional Name: (3R)-3-(3,5-dimethyl-1-phenyl-pyrazol-4-yl)-4-[(2-thioxo-1,3-benzoxazol-3-yl)methyl]piperazin-4-ium-2-one Formula: C23H24N5O2S+ MolecularWeight: 434.53396

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=NN1C2=CC=CC=C2)C)C3C(=O)NCC[NH+]3CN4C5=CC=CC=C5OC4=S

Isomeric SMILES

CC1=C(C(=NN1C2=CC=CC=C2)C)[C@@H]3C(=O)NCC[NH+]3CN4C5=CC=CC=C5OC4=S

InChI

InChI=1S/C23H23N5O2S/c1-15-20(16(2)28(25-15)17-8-4-3-5-9-17)21-22(29)24-12-13-26(21)14-27-18-10-6-7-11-19(18)30-23(27)31/h3-11,21H,12-14H2,1-2H3,(H,24,29)/p+1/t21-/m1/s1