dimethyl 2-[[4-(1,3-thiazol-2-ylmethyl)-1,4-diazepan-1-yl]carbothioylamino]butanedioate

Systemtic Name: dimethyl 2-[[4-(1,3-thiazol-2-ylmethyl)-1,4-diazepan-1-yl]carbothioylamino]butanedioate Openeye Name: dimethyl 2-[[4-(thiazol-2-ylmethyl)-1,4-diazepane-1-carbothioyl]amino]butanedioate CAS Name: 2-[[sulfanylidene-[4-(2-thiazolylmethyl)-1,4-diazepan-1-yl]methyl]amino]butanedioic acid dimethyl ester IUPAC Name: dimethyl 2-[[4-(1,3-thiazol-2-ylmethyl)-1,4-diazepane-1-carbothioyl]amino]butanedioate Traditional Name: 2-[[4-(thiazol-2-ylmethyl)-1,4-diazepane-1-carbothioyl]amino]succinic acid dimethyl ester Formula: C16H24N4O4S2 MolecularWeight: 400.51616

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)CC(C(=O)OC)NC(=S)N1CCCN(CC1)CC2=NC=CS2

Isomeric SMILES

COC(=O)CC(C(=O)OC)NC(=S)N1CCCN(CC1)CC2=NC=CS2

InChI

InChI=1S/C16H24N4O4S2/c1-23-14(21)10-12(15(22)24-2)18-16(25)20-6-3-5-19(7-8-20)11-13-17-4-9-26-13/h4,9,12H,3,5-8,10-11H2,1-2H3,(H,18,25)