4-[[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-ium-1-yl]methyl]-7-methyl-chromen-2-one

Systemtic Name: 4-[[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-ium-1-yl]methyl]-7-methyl-chromen-2-one Openeye Name: 4-[[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-ium-1-yl]methyl]-7-methyl-chromen-2-one CAS Name: 4-[[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-1-piperazin-1-iumyl]methyl]-7-methyl-1-benzopyran-2-one IUPAC Name: 4-[[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-ium-1-yl]methyl]-7-methylchromen-2-one Traditional Name: 7-methyl-4-[(4-piazthiol-4-ylsulfonylpiperazin-1-ium-1-yl)methyl]coumarin Formula: C21H21N4O4S2+ MolecularWeight: 457.54584

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC2=C(C=C1)C(=CC(=O)O2)C[NH+]3CCN(CC3)S(=O)(=O)C4=CC=CC5=NSN=C54

Isomeric SMILES

CC1=CC2=C(C=C1)C(=CC(=O)O2)C[NH+]3CCN(CC3)S(=O)(=O)C4=CC=CC5=NSN=C54

InChI

InChI=1S/C21H20N4O4S2/c1-14-5-6-16-15(12-20(26)29-18(16)11-14)13-24-7-9-25(10-8-24)31(27,28)19-4-2-3-17-21(19)23-30-22-17/h2-6,11-12H,7-10,13H2,1H3/p+1