5,9-bis(oxidanylidene)-6-[(3-phenyl-2-sulfanylidene-propanoyl)amino]-1,2,3,6,7,8-hexahydropyrazolo[1,2-a][1,2]diazepine-3-carboxylic acid

Systemtic Name: 5,9-bis(oxidanylidene)-6-[(3-phenyl-2-sulfanylidene-propanoyl)amino]-1,2,3,6,7,8-hexahydropyrazolo[1,2-a][1,2]diazepine-3-carboxylic acid Openeye Name: 5,9-dioxo-6-[(3-phenyl-2-thioxo-propanoyl)amino]-1,2,3,6,7,8-hexahydropyrazolo[1,2-a]diazepine-3-carboxylic acid CAS Name: 5,9-dioxo-6-[(1-oxo-3-phenyl-2-sulfanylidenepropyl)amino]-1,2,3,6,7,8-hexahydropyrazolo[1,2-a]diazepine-3-carboxylic acid IUPAC Name: 5,9-dioxo-6-[(3-phenyl-2-sulfanylidenepropanoyl)amino]-1,2,3,6,7,8-hexahydropyrazolo[1,2-a]diazepine-3-carboxylic acid Traditional Name: 5,9-diketo-6-[(3-phenyl-2-thioxo-propanoyl)amino]-1,2,3,6,7,8-hexahydropyrazolo[1,2-a]diazepine-3-carboxylic acid Formula: C18H19N3O5S MolecularWeight: 389.42556

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Descriptors Computed from Structure

Canonical SMILES:

C1CC(=O)N2CCC(N2C(=O)C1NC(=O)C(=S)CC3=CC=CC=C3)C(=O)O

Isomeric SMILES

C1CC(=O)N2CCC(N2C(=O)C1NC(=O)C(=S)CC3=CC=CC=C3)C(=O)O

InChI

InChI=1S/C18H19N3O5S/c22-15-7-6-12(17(24)21-13(18(25)26)8-9-20(15)21)19-16(23)14(27)10-11-4-2-1-3-5-11/h1-5,12-13H,6-10H2,(H,19,23)(H,25,26)