ethanedioic acid; 3-[(4-methylpiperazin-1-yl)methyl]-2-phenyl-2,3-dihydrothiochromen-4-one

Systemtic Name: ethanedioic acid; 3-[(4-methylpiperazin-1-yl)methyl]-2-phenyl-2,3-dihydrothiochromen-4-one Openeye Name: 3-[(4-methylpiperazin-1-yl)methyl]-2-phenyl-thiochroman-4-one; oxalic acid CAS Name: 3-[(4-methyl-1-piperazinyl)methyl]-2-phenyl-2,3-dihydro-1-benzothiopyran-4-one; oxalic acid IUPAC Name: 3-[(4-methylpiperazin-1-yl)methyl]-2-phenyl-2,3-dihydrothiochromen-4-one; oxalic acid Traditional Name: 3-[(4-methylpiperazino)methyl]-2-phenyl-thiochroman-4-one; oxalic acid Formula: C23H26N2O5S MolecularWeight: 442.52794

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Descriptors Computed from Structure

Canonical SMILES:

CN1CCN(CC1)CC2C(SC3=CC=CC=C3C2=O)C4=CC=CC=C4.C(=O)(C(=O)O)O

Isomeric SMILES

CN1CCN(CC1)CC2C(SC3=CC=CC=C3C2=O)C4=CC=CC=C4.C(=O)(C(=O)O)O

InChI

InChI=1S/C21H24N2OS.C2H2O4/c1-22-11-13-23(14-12-22)15-18-20(24)17-9-5-6-10-19(17)25-21(18)16-7-3-2-4-8-16;3-1(4)2(5)6/h2-10,18,21H,11-15H2,1H3;(H,3,4)(H,5,6)