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

Systemtic Name: (3E)-3-[7-(5-chloranyl-1-methyl-3-phenyl-pyrazol-4-yl)-1,4-thiazepan-5-ylidene]-6-methyl-pyran-2,4-dione Openeye Name: (3E)-3-[7-(5-chloro-1-methyl-3-phenyl-pyrazol-4-yl)-1,4-thiazepan-5-ylidene]-6-methyl-pyran-2,4-dione CAS Name: (3E)-3-[7-(5-chloro-1-methyl-3-phenyl-4-pyrazolyl)-1,4-thiazepan-5-ylidene]-6-methylpyran-2,4-dione IUPAC Name: (3E)-3-[7-(5-chloro-1-methyl-3-phenylpyrazol-4-yl)-1,4-thiazepan-5-ylidene]-6-methylpyran-2,4-dione Traditional Name: (3E)-3-[7-(5-chloro-1-methyl-3-phenyl-pyrazol-4-yl)-1,4-thiazepan-5-ylidene]-6-methyl-pyran-2,4-quinone Formula: C21H20ClN3O3S MolecularWeight: 429.9198

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=O)C(=C2CC(SCCN2)C3=C(N(N=C3C4=CC=CC=C4)C)Cl)C(=O)O1

Isomeric SMILES

CC1=CC(=O)/C(=C\2/CC(SCCN2)C3=C(N(N=C3C4=CC=CC=C4)C)Cl)/C(=O)O1

InChI

InChI=1S/C21H20ClN3O3S/c1-12-10-15(26)17(21(27)28-12)14-11-16(29-9-8-23-14)18-19(24-25(2)20(18)22)13-6-4-3-5-7-13/h3-7,10,16,23H,8-9,11H2,1-2H3/b17-14+