4-(6-chloranyl-2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid

Systemtic Name: 4-(6-chloranyl-2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid Openeye Name: 1-tert-butoxycarbonyl-4-(6-chloro-2-thioxo-1,3-dihydrobenzimidazol-5-yl)piperazine-2-carboxylic acid CAS Name: 4-(6-chloro-2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)-1-[(2-methylpropan-2-yl)oxy-oxomethyl]-2-piperazinecarboxylic acid IUPAC Name: 4-(6-chloro-2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid Traditional Name: 1-tert-butoxycarbonyl-4-(6-chloro-2-thioxo-1,3-dihydrobenzimidazol-5-yl)piperazine-2-carboxylic acid Formula: C17H21ClN4O4S MolecularWeight: 412.89104

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)N1CCN(CC1C(=O)O)C2=C(C=C3C(=C2)NC(=S)N3)Cl

Isomeric SMILES

CC(C)(C)OC(=O)N1CCN(CC1C(=O)O)C2=C(C=C3C(=C2)NC(=S)N3)Cl

InChI

InChI=1S/C17H21ClN4O4S/c1-17(2,3)26-16(25)22-5-4-21(8-13(22)14(23)24)12-7-11-10(6-9(12)18)19-15(27)20-11/h6-7,13H,4-5,8H2,1-3H3,(H,23,24)(H2,19,20,27)