ethyl 4-[[1-(4-nitrophenyl)-1,3-bis(oxidanyl)propan-2-yl]carbamothioylamino]benzoate

Systemtic Name: ethyl 4-[[1-(4-nitrophenyl)-1,3-bis(oxidanyl)propan-2-yl]carbamothioylamino]benzoate Openeye Name: ethyl 4-[[2-hydroxy-1-(hydroxymethyl)-2-(4-nitrophenyl)ethyl]carbamothioylamino]benzoate CAS Name: 4-[[[[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino]-sulfanylidenemethyl]amino]benzoic acid ethyl ester IUPAC Name: ethyl 4-[[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]carbamothioylamino]benzoate Traditional Name: 4-[[2-hydroxy-1-methylol-2-(4-nitrophenyl)ethyl]thiocarbamoylamino]benzoic acid ethyl ester Formula: C19H21N3O6S MolecularWeight: 419.45154

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC=C(C=C1)NC(=S)NC(CO)C(C2=CC=C(C=C2)[N+](=O)[O-])O

Isomeric SMILES

CCOC(=O)C1=CC=C(C=C1)NC(=S)NC(CO)C(C2=CC=C(C=C2)[N+](=O)[O-])O

InChI

InChI=1S/C19H21N3O6S/c1-2-28-18(25)13-3-7-14(8-4-13)20-19(29)21-16(11-23)17(24)12-5-9-15(10-6-12)22(26)27/h3-10,16-17,23-24H,2,11H2,1H3,(H2,20,21,29)