4-[[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-ium-1-yl]methyl]-7,8-dimethyl-chromen-2-one

Systemtic Name: 4-[[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-ium-1-yl]methyl]-7,8-dimethyl-chromen-2-one Openeye Name: 4-[[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-ium-1-yl]methyl]-7,8-dimethyl-chromen-2-one CAS Name: 4-[[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-1-piperazin-1-iumyl]methyl]-7,8-dimethyl-1-benzopyran-2-one IUPAC Name: 4-[[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-ium-1-yl]methyl]-7,8-dimethylchromen-2-one Traditional Name: 7,8-dimethyl-4-[(4-piazthiol-4-ylsulfonylpiperazin-1-ium-1-yl)methyl]coumarin Formula: C22H23N4O4S2+ MolecularWeight: 471.57242

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C2=C(C=C1)C(=CC(=O)O2)C[NH+]3CCN(CC3)S(=O)(=O)C4=CC=CC5=NSN=C54)C

Isomeric SMILES

CC1=C(C2=C(C=C1)C(=CC(=O)O2)C[NH+]3CCN(CC3)S(=O)(=O)C4=CC=CC5=NSN=C54)C

InChI

InChI=1S/C22H22N4O4S2/c1-14-6-7-17-16(12-20(27)30-22(17)15(14)2)13-25-8-10-26(11-9-25)32(28,29)19-5-3-4-18-21(19)24-31-23-18/h3-7,12H,8-11,13H2,1-2H3/p+1