3-phenylpropyl 2-[1-[(4-chloranyl-3-nitro-phenyl)carbonylcarbamothioyl]-3-oxidanylidene-piperazin-2-yl]ethanoate

Systemtic Name: 3-phenylpropyl 2-[1-[(4-chloranyl-3-nitro-phenyl)carbonylcarbamothioyl]-3-oxidanylidene-piperazin-2-yl]ethanoate Openeye Name: 3-phenylpropyl 2-[1-[(4-chloro-3-nitro-benzoyl)carbamothioyl]-3-oxo-piperazin-2-yl]acetate CAS Name: 2-[1-[[[(4-chloro-3-nitrophenyl)-oxomethyl]amino]-sulfanylidenemethyl]-3-oxo-2-piperazinyl]acetic acid 3-phenylpropyl ester IUPAC Name: 3-phenylpropyl 2-[1-[(4-chloro-3-nitrobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate Traditional Name: 2-[1-[(4-chloro-3-nitro-benzoyl)thiocarbamoyl]-3-keto-piperazin-2-yl]acetic acid 3-phenylpropyl ester Formula: C23H23ClN4O6S MolecularWeight: 518.96992

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(C(C(=O)N1)CC(=O)OCCCC2=CC=CC=C2)C(=S)NC(=O)C3=CC(=C(C=C3)Cl)[N+](=O)[O-]

Isomeric SMILES

C1CN(C(C(=O)N1)CC(=O)OCCCC2=CC=CC=C2)C(=S)NC(=O)C3=CC(=C(C=C3)Cl)[N+](=O)[O-]

InChI

InChI=1S/C23H23ClN4O6S/c24-17-9-8-16(13-18(17)28(32)33)21(30)26-23(35)27-11-10-25-22(31)19(27)14-20(29)34-12-4-7-15-5-2-1-3-6-15/h1-3,5-6,8-9,13,19H,4,7,10-12,14H2,(H,25,31)(H,26,30,35)