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

Systemtic Name: 6-[[3-(1,3-benzodioxol-5-yl)-2-sulfanylidene-propanoyl]amino]-5,9-bis(oxidanylidene)-1,2,3,6,7,8-hexahydropyrazolo[1,2-a][1,2]diazepine-3-carboxylic acid Openeye Name: 6-[[3-(1,3-benzodioxol-5-yl)-2-thioxo-propanoyl]amino]-5,9-dioxo-1,2,3,6,7,8-hexahydropyrazolo[1,2-a]diazepine-3-carboxylic acid CAS Name: 6-[[3-(1,3-benzodioxol-5-yl)-1-oxo-2-sulfanylidenepropyl]amino]-5,9-dioxo-1,2,3,6,7,8-hexahydropyrazolo[1,2-a]diazepine-3-carboxylic acid IUPAC Name: 6-[[3-(1,3-benzodioxol-5-yl)-2-sulfanylidenepropanoyl]amino]-5,9-dioxo-1,2,3,6,7,8-hexahydropyrazolo[1,2-a]diazepine-3-carboxylic acid Traditional Name: 6-[[3-(1,3-benzodioxol-5-yl)-2-thioxo-propanoyl]amino]-5,9-diketo-1,2,3,6,7,8-hexahydropyrazolo[1,2-a]diazepine-3-carboxylic acid Formula: C19H19N3O7S MolecularWeight: 433.43506

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Descriptors Computed from Structure

Canonical SMILES:

C1CC(=O)N2CCC(N2C(=O)C1NC(=O)C(=S)CC3=CC4=C(C=C3)OCO4)C(=O)O

Isomeric SMILES

C1CC(=O)N2CCC(N2C(=O)C1NC(=O)C(=S)CC3=CC4=C(C=C3)OCO4)C(=O)O

InChI

InChI=1S/C19H19N3O7S/c23-16-4-2-11(18(25)22-12(19(26)27)5-6-21(16)22)20-17(24)15(30)8-10-1-3-13-14(7-10)29-9-28-13/h1,3,7,11-12H,2,4-6,8-9H2,(H,20,24)(H,26,27)