(3E)-6-methyl-3-[7-(5-phenyl-1H-pyrazol-4-yl)-1,4-thiazepan-5-ylidene]pyran-2,4-dione

Systemtic Name: (3E)-6-methyl-3-[7-(5-phenyl-1H-pyrazol-4-yl)-1,4-thiazepan-5-ylidene]pyran-2,4-dione Openeye Name: (3E)-6-methyl-3-[7-(5-phenyl-1H-pyrazol-4-yl)-1,4-thiazepan-5-ylidene]pyran-2,4-dione CAS Name: (3E)-6-methyl-3-[7-(5-phenyl-1H-pyrazol-4-yl)-1,4-thiazepan-5-ylidene]pyran-2,4-dione IUPAC Name: (3E)-6-methyl-3-[7-(5-phenyl-1H-pyrazol-4-yl)-1,4-thiazepan-5-ylidene]pyran-2,4-dione Traditional Name: (3E)-6-methyl-3-[7-(5-phenyl-1H-pyrazol-4-yl)-1,4-thiazepan-5-ylidene]pyran-2,4-quinone Formula: C20H19N3O3S MolecularWeight: 381.44816

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=O)C(=C2CC(SCCN2)C3=C(NN=C3)C4=CC=CC=C4)C(=O)O1

Isomeric SMILES

CC1=CC(=O)/C(=C\2/CC(SCCN2)C3=C(NN=C3)C4=CC=CC=C4)/C(=O)O1

InChI

InChI=1S/C20H19N3O3S/c1-12-9-16(24)18(20(25)26-12)15-10-17(27-8-7-21-15)14-11-22-23-19(14)13-5-3-2-4-6-13/h2-6,9,11,17,21H,7-8,10H2,1H3,(H,22,23)/b18-15+