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

Systemtic Name: ethyl 2-[1-[(3,5-dinitrophenyl)carbonylcarbamothioyl]-3-oxidanylidene-piperazin-2-yl]ethanoate Openeye Name: ethyl 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 ethyl ester IUPAC Name: ethyl 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 ethyl ester Formula: C16H17N5O8S MolecularWeight: 439.39988

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)C2=CC(=CC(=C2)[N+](=O)[O-])[N+](=O)[O-]

Isomeric SMILES

CCOC(=O)CC1C(=O)NCCN1C(=S)NC(=O)C2=CC(=CC(=C2)[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C16H17N5O8S/c1-2-29-13(22)8-12-15(24)17-3-4-19(12)16(30)18-14(23)9-5-10(20(25)26)7-11(6-9)21(27)28/h5-7,12H,2-4,8H2,1H3,(H,17,24)(H,18,23,30)