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

Systemtic Name: 2-[[3-(1,3-benzodioxol-5-yl)-2-sulfanylidene-propanoyl]amino]-3-oxidanylidene-1,2,5,6,7,8-hexahydropyrazolo[1,2-a]pyridazine-5-carboxylic acid Openeye Name: 2-[[3-(1,3-benzodioxol-5-yl)-2-thioxo-propanoyl]amino]-3-oxo-1,2,5,6,7,8-hexahydropyrazolo[1,2-a]pyridazine-5-carboxylic acid CAS Name: 2-[[3-(1,3-benzodioxol-5-yl)-1-oxo-2-sulfanylidenepropyl]amino]-3-oxo-1,2,5,6,7,8-hexahydropyrazolo[1,2-a]pyridazine-5-carboxylic acid IUPAC Name: 2-[[3-(1,3-benzodioxol-5-yl)-2-sulfanylidenepropanoyl]amino]-3-oxo-1,2,5,6,7,8-hexahydropyrazolo[1,2-a]pyridazine-5-carboxylic acid Traditional Name: 2-[[3-(1,3-benzodioxol-5-yl)-2-thioxo-propanoyl]amino]-3-keto-1,2,5,6,7,8-hexahydropyrazolo[1,2-a]pyridazine-5-carboxylic acid Formula: C18H19N3O6S MolecularWeight: 405.42496

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CC(N2C(=O)C(CN2C1)NC(=O)C(=S)CC3=CC4=C(C=C3)OCO4)C(=O)O

Isomeric SMILES

C1CC(N2C(=O)C(CN2C1)NC(=O)C(=S)CC3=CC4=C(C=C3)OCO4)C(=O)O

InChI

InChI=1S/C18H19N3O6S/c22-16(15(28)7-10-3-4-13-14(6-10)27-9-26-13)19-11-8-20-5-1-2-12(18(24)25)21(20)17(11)23/h3-4,6,11-12H,1-2,5,7-9H2,(H,19,22)(H,24,25)