2-phenoxyethyl 2-[1-[(3,5-dinitrophenyl)carbonylcarbamothioyl]-3-oxidanylidene-piperazin-2-yl]ethanoate

Systemtic Name: 2-phenoxyethyl 2-[1-[(3,5-dinitrophenyl)carbonylcarbamothioyl]-3-oxidanylidene-piperazin-2-yl]ethanoate Openeye Name: 2-phenoxyethyl 2-[1-[(3,5-dinitrobenzoyl)carbamothioyl]-3-oxo-piperazin-2-yl]acetate CAS Name: 2-[1-[[[(3,5-dinitrophenyl)-oxomethyl]amino]-sulfanylidenemethyl]-3-oxo-2-piperazinyl]acetic acid 2-phenoxyethyl ester IUPAC Name: 2-phenoxyethyl 2-[1-[(3,5-dinitrobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate Traditional Name: 2-[1-[(3,5-dinitrobenzoyl)thiocarbamoyl]-3-keto-piperazin-2-yl]acetic acid 2-phenoxyethyl ester Formula: C22H21N5O9S MolecularWeight: 531.49524

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(C(C(=O)N1)CC(=O)OCCOC2=CC=CC=C2)C(=S)NC(=O)C3=CC(=CC(=C3)[N+](=O)[O-])[N+](=O)[O-]

Isomeric SMILES

C1CN(C(C(=O)N1)CC(=O)OCCOC2=CC=CC=C2)C(=S)NC(=O)C3=CC(=CC(=C3)[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C22H21N5O9S/c28-19(36-9-8-35-17-4-2-1-3-5-17)13-18-21(30)23-6-7-25(18)22(37)24-20(29)14-10-15(26(31)32)12-16(11-14)27(33)34/h1-5,10-12,18H,6-9,13H2,(H,23,30)(H,24,29,37)