4-(5-chloranyl-2-sulfanylidene-3H-benzimidazol-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid

Systemtic Name: 4-(5-chloranyl-2-sulfanylidene-3H-benzimidazol-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid Openeye Name: 1-tert-butoxycarbonyl-4-(5-chloro-2-thioxo-3H-benzimidazol-1-yl)piperazine-2-carboxylic acid CAS Name: 4-(5-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)-1-[(2-methylpropan-2-yl)oxy-oxomethyl]-2-piperazinecarboxylic acid IUPAC Name: 4-(5-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid Traditional Name: 1-tert-butoxycarbonyl-4-(5-chloro-2-thioxo-3H-benzimidazol-1-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)N2C3=C(C=C(C=C3)Cl)NC2=S

Isomeric SMILES

CC(C)(C)OC(=O)N1CCN(CC1C(=O)O)N2C3=C(C=C(C=C3)Cl)NC2=S

InChI

InChI=1S/C17H21ClN4O4S/c1-17(2,3)26-16(25)21-7-6-20(9-13(21)14(23)24)22-12-5-4-10(18)8-11(12)19-15(22)27/h4-5,8,13H,6-7,9H2,1-3H3,(H,19,27)(H,23,24)