methyl 2-[1-[(3-bromanyl-4-methoxy-phenyl)carbonylcarbamothioyl]-3-oxidanylidene-piperazin-2-yl]ethanoate

Systemtic Name: methyl 2-[1-[(3-bromanyl-4-methoxy-phenyl)carbonylcarbamothioyl]-3-oxidanylidene-piperazin-2-yl]ethanoate Openeye Name: methyl 2-[1-[(3-bromo-4-methoxy-benzoyl)carbamothioyl]-3-oxo-piperazin-2-yl]acetate CAS Name: 2-[1-[[[(3-bromo-4-methoxyphenyl)-oxomethyl]amino]-sulfanylidenemethyl]-3-oxo-2-piperazinyl]acetic acid methyl ester IUPAC Name: methyl 2-[1-[(3-bromo-4-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate Traditional Name: 2-[1-[(3-bromo-4-methoxy-benzoyl)thiocarbamoyl]-3-keto-piperazin-2-yl]acetic acid methyl ester Formula: C16H18BrN3O5S MolecularWeight: 444.30022

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)C(=O)NC(=S)N2CCNC(=O)C2CC(=O)OC)Br

Isomeric SMILES

COC1=C(C=C(C=C1)C(=O)NC(=S)N2CCNC(=O)C2CC(=O)OC)Br

InChI

InChI=1S/C16H18BrN3O5S/c1-24-12-4-3-9(7-10(12)17)14(22)19-16(26)20-6-5-18-15(23)11(20)8-13(21)25-2/h3-4,7,11H,5-6,8H2,1-2H3,(H,18,23)(H,19,22,26)