methyl 2-[(2S)-3-oxidanylidene-1-[(4-phenylphenyl)carbonylcarbamothioyl]piperazin-2-yl]ethanoate

Systemtic Name: methyl 2-[(2S)-3-oxidanylidene-1-[(4-phenylphenyl)carbonylcarbamothioyl]piperazin-2-yl]ethanoate Openeye Name: methyl 2-[(2S)-3-oxo-1-[(4-phenylbenzoyl)carbamothioyl]piperazin-2-yl]acetate CAS Name: 2-[(2S)-3-oxo-1-[[[oxo-(4-phenylphenyl)methyl]amino]-sulfanylidenemethyl]-2-piperazinyl]acetic acid methyl ester IUPAC Name: methyl 2-[(2S)-3-oxo-1-[(4-phenylbenzoyl)carbamothioyl]piperazin-2-yl]acetate Traditional Name: 2-[(2S)-3-keto-1-[(4-phenylbenzoyl)thiocarbamoyl]piperazin-2-yl]acetic acid methyl ester Formula: C21H21N3O4S MolecularWeight: 411.47414

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)CC1C(=O)NCCN1C(=S)NC(=O)C2=CC=C(C=C2)C3=CC=CC=C3

Isomeric SMILES

COC(=O)C[C@H]1C(=O)NCCN1C(=S)NC(=O)C2=CC=C(C=C2)C3=CC=CC=C3

InChI

InChI=1S/C21H21N3O4S/c1-28-18(25)13-17-20(27)22-11-12-24(17)21(29)23-19(26)16-9-7-15(8-10-16)14-5-3-2-4-6-14/h2-10,17H,11-13H2,1H3,(H,22,27)(H,23,26,29)/t17-/m0/s1