2-[[(1S,2S)-3-oxidanylidene-3-phenyl-1-(4-propan-2-ylphenyl)-2-thiocyanato-propyl]amino]benzoic acid

Systemtic Name: 2-[[(1S,2S)-3-oxidanylidene-3-phenyl-1-(4-propan-2-ylphenyl)-2-thiocyanato-propyl]amino]benzoic acid Openeye Name: 2-[[(1S,2S)-1-(4-isopropylphenyl)-3-oxo-3-phenyl-2-thiocyanato-propyl]amino]benzoic acid CAS Name: 2-[[(1S,2S)-3-oxo-3-phenyl-1-(4-propan-2-ylphenyl)-2-thiocyanatopropyl]amino]benzoic acid IUPAC Name: 2-[[(1S,2S)-3-oxo-3-phenyl-1-(4-propan-2-ylphenyl)-2-thiocyanatopropyl]amino]benzoic acid Traditional Name: 2-[[(1S,2S)-3-keto-1-p-cumenyl-3-phenyl-2-thiocyanato-propyl]amino]benzoic acid Formula: C26H24N2O3S MolecularWeight: 444.54536

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C1=CC=C(C=C1)C(C(C(=O)C2=CC=CC=C2)SC#N)NC3=CC=CC=C3C(=O)O

Isomeric SMILES

CC(C)C1=CC=C(C=C1)[C@@H]([C@@H](C(=O)C2=CC=CC=C2)SC#N)NC3=CC=CC=C3C(=O)O

InChI

InChI=1S/C26H24N2O3S/c1-17(2)18-12-14-19(15-13-18)23(28-22-11-7-6-10-21(22)26(30)31)25(32-16-27)24(29)20-8-4-3-5-9-20/h3-15,17,23,25,28H,1-2H3,(H,30,31)/t23-,25-/m0/s1