4-[[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-7-ethyl-chromen-2-one

Systemtic Name: 4-[[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-7-ethyl-chromen-2-one Openeye Name: 4-[[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-7-ethyl-chromen-2-one CAS Name: 4-[[4-(1,3-benzothiazol-2-ylmethyl)-1-piperazine-1,4-diiumyl]methyl]-7-ethyl-1-benzopyran-2-one IUPAC Name: 4-[[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-7-ethylchromen-2-one Traditional Name: 4-[[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-7-ethyl-coumarin Formula: C24H27N3O2S+2 MolecularWeight: 421.55508

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC2=C(C=C1)C(=CC(=O)O2)C[NH+]3CC[NH+](CC3)CC4=NC5=CC=CC=C5S4

Isomeric SMILES

CCC1=CC2=C(C=C1)C(=CC(=O)O2)C[NH+]3CC[NH+](CC3)CC4=NC5=CC=CC=C5S4

InChI

InChI=1S/C24H25N3O2S/c1-2-17-7-8-19-18(14-24(28)29-21(19)13-17)15-26-9-11-27(12-10-26)16-23-25-20-5-3-4-6-22(20)30-23/h3-8,13-14H,2,9-12,15-16H2,1H3/p+2