ethyl 2-[1-[(5-bromanyl-2-ethoxy-phenyl)carbonylcarbamothioyl]-3-oxidanylidene-piperazin-2-yl]ethanoate

Systemtic Name: ethyl 2-[1-[(5-bromanyl-2-ethoxy-phenyl)carbonylcarbamothioyl]-3-oxidanylidene-piperazin-2-yl]ethanoate Openeye Name: ethyl 2-[1-[(5-bromo-2-ethoxy-benzoyl)carbamothioyl]-3-oxo-piperazin-2-yl]acetate CAS Name: 2-[1-[[[(5-bromo-2-ethoxyphenyl)-oxomethyl]amino]-sulfanylidenemethyl]-3-oxo-2-piperazinyl]acetic acid ethyl ester IUPAC Name: ethyl 2-[1-[(5-bromo-2-ethoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate Traditional Name: 2-[1-[(5-bromo-2-ethoxy-benzoyl)thiocarbamoyl]-3-keto-piperazin-2-yl]acetic acid ethyl ester Formula: C18H22BrN3O5S MolecularWeight: 472.35338

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=C(C=C(C=C1)Br)C(=O)NC(=S)N2CCNC(=O)C2CC(=O)OCC

Isomeric SMILES

CCOC1=C(C=C(C=C1)Br)C(=O)NC(=S)N2CCNC(=O)C2CC(=O)OCC

InChI

InChI=1S/C18H22BrN3O5S/c1-3-26-14-6-5-11(19)9-12(14)16(24)21-18(28)22-8-7-20-17(25)13(22)10-15(23)27-4-2/h5-6,9,13H,3-4,7-8,10H2,1-2H3,(H,20,25)(H,21,24,28)