4-[[4-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-ium-1-yl]methyl]-6-ethyl-7-oxidanyl-chromen-2-one

Systemtic Name: 4-[[4-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-ium-1-yl]methyl]-6-ethyl-7-oxidanyl-chromen-2-one Openeye Name: 4-[[4-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-ium-1-yl]methyl]-6-ethyl-7-hydroxy-chromen-2-one CAS Name: 4-[[4-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-1-piperazin-1-iumyl]methyl]-6-ethyl-7-hydroxy-1-benzopyran-2-one IUPAC Name: 4-[[4-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-ium-1-yl]methyl]-6-ethyl-7-hydroxychromen-2-one Traditional Name: 4-[[4-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-ium-1-yl]methyl]-6-ethyl-7-hydroxy-coumarin Formula: C25H28N3O3S+ MolecularWeight: 450.57312

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=C(C=C2C(=C1)C(=CC(=O)O2)C[NH+]3CCN(CC3)C(C)C4=NC5=CC=CC=C5S4)O

Isomeric SMILES

CCC1=C(C=C2C(=C1)C(=CC(=O)O2)C[NH+]3CCN(CC3)[C@H](C)C4=NC5=CC=CC=C5S4)O

InChI

InChI=1S/C25H27N3O3S/c1-3-17-12-19-18(13-24(30)31-22(19)14-21(17)29)15-27-8-10-28(11-9-27)16(2)25-26-20-6-4-5-7-23(20)32-25/h4-7,12-14,16,29H,3,8-11,15H2,1-2H3/p+1/t16-/m1/s1