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

Systemtic Name: 4-[[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-7-methoxy-chromen-2-one Openeye Name: 4-[[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-7-methoxy-chromen-2-one CAS Name: 4-[[4-(1,3-benzothiazol-2-ylmethyl)-1-piperazine-1,4-diiumyl]methyl]-7-methoxy-1-benzopyran-2-one IUPAC Name: 4-[[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-7-methoxychromen-2-one Traditional Name: 4-[[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-7-methoxy-coumarin Formula: C23H25N3O3S+2 MolecularWeight: 423.5279

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC2=C(C=C1)C(=CC(=O)O2)C[NH+]3CC[NH+](CC3)CC4=NC5=CC=CC=C5S4

Isomeric SMILES

COC1=CC2=C(C=C1)C(=CC(=O)O2)C[NH+]3CC[NH+](CC3)CC4=NC5=CC=CC=C5S4

InChI

InChI=1S/C23H23N3O3S/c1-28-17-6-7-18-16(12-23(27)29-20(18)13-17)14-25-8-10-26(11-9-25)15-22-24-19-4-2-3-5-21(19)30-22/h2-7,12-13H,8-11,14-15H2,1H3/p+2