3-(1,3-benzothiazol-2-yl)-2-ethoxycarbonyl-8-[[(2R)-2-ethylpiperidin-1-ium-1-yl]methyl]-4-oxidanylidene-chromen-7-olate

Systemtic Name: 3-(1,3-benzothiazol-2-yl)-2-ethoxycarbonyl-8-[[(2R)-2-ethylpiperidin-1-ium-1-yl]methyl]-4-oxidanylidene-chromen-7-olate Openeye Name: 3-(1,3-benzothiazol-2-yl)-2-ethoxycarbonyl-8-[[(2R)-2-ethylpiperidin-1-ium-1-yl]methyl]-4-oxo-chromen-7-olate CAS Name: 3-(1,3-benzothiazol-2-yl)-2-ethoxycarbonyl-8-[[(2R)-2-ethyl-1-piperidin-1-iumyl]methyl]-4-oxo-1-benzopyran-7-olate IUPAC Name: 3-(1,3-benzothiazol-2-yl)-2-ethoxycarbonyl-8-[[(2R)-2-ethylpiperidin-1-ium-1-yl]methyl]-4-oxochromen-7-olate Traditional Name: 3-(1,3-benzothiazol-2-yl)-2-carbethoxy-8-[[(2R)-2-ethylpiperidin-1-ium-1-yl]methyl]-4-keto-chromen-7-olate Formula: C27H28N2O5S MolecularWeight: 492.58662

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Descriptors Computed from Structure

Canonical SMILES:

CCC1CCCC[NH+]1CC2=C(C=CC3=C2OC(=C(C3=O)C4=NC5=CC=CC=C5S4)C(=O)OCC)[O-]

Isomeric SMILES

CC[C@@H]1CCCC[NH+]1CC2=C(C=CC3=C2OC(=C(C3=O)C4=NC5=CC=CC=C5S4)C(=O)OCC)[O-]

InChI

InChI=1S/C27H28N2O5S/c1-3-16-9-7-8-14-29(16)15-18-20(30)13-12-17-23(31)22(25(34-24(17)18)27(32)33-4-2)26-28-19-10-5-6-11-21(19)35-26/h5-6,10-13,16,30H,3-4,7-9,14-15H2,1-2H3/t16-/m1/s1