ethyl 2-[[4-(2-oxidanylidene-2-phenylmethoxy-ethyl)-1,4-diazepan-1-yl]carbothioylamino]benzoate

Systemtic Name: ethyl 2-[[4-(2-oxidanylidene-2-phenylmethoxy-ethyl)-1,4-diazepan-1-yl]carbothioylamino]benzoate Openeye Name: ethyl 2-[[4-(2-benzyloxy-2-oxo-ethyl)-1,4-diazepane-1-carbothioyl]amino]benzoate CAS Name: 2-[[[4-(2-oxo-2-phenylmethoxyethyl)-1,4-diazepan-1-yl]-sulfanylidenemethyl]amino]benzoic acid ethyl ester IUPAC Name: ethyl 2-[[4-(2-oxo-2-phenylmethoxyethyl)-1,4-diazepane-1-carbothioyl]amino]benzoate Traditional Name: 2-[[4-(2-benzoxy-2-keto-ethyl)-1,4-diazepane-1-carbothioyl]amino]benzoic acid ethyl ester Formula: C24H29N3O4S MolecularWeight: 455.56976

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC=CC=C1NC(=S)N2CCCN(CC2)CC(=O)OCC3=CC=CC=C3

Isomeric SMILES

CCOC(=O)C1=CC=CC=C1NC(=S)N2CCCN(CC2)CC(=O)OCC3=CC=CC=C3

InChI

InChI=1S/C24H29N3O4S/c1-2-30-23(29)20-11-6-7-12-21(20)25-24(32)27-14-8-13-26(15-16-27)17-22(28)31-18-19-9-4-3-5-10-19/h3-7,9-12H,2,8,13-18H2,1H3,(H,25,32)