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

Systemtic Name: 3-(1,3-benzothiazol-2-yl)-2-ethoxycarbonyl-8-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-4-oxidanylidene-chromen-7-olate Openeye Name: 3-(1,3-benzothiazol-2-yl)-2-ethoxycarbonyl-8-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-4-oxo-chromen-7-olate CAS Name: 3-(1,3-benzothiazol-2-yl)-2-ethoxycarbonyl-8-[[(3S)-3-methyl-1-piperidin-1-iumyl]methyl]-4-oxo-1-benzopyran-7-olate IUPAC Name: 3-(1,3-benzothiazol-2-yl)-2-ethoxycarbonyl-8-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-4-oxochromen-7-olate Traditional Name: 3-(1,3-benzothiazol-2-yl)-2-carbethoxy-4-keto-8-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]chromen-7-olate Formula: C26H26N2O5S MolecularWeight: 478.56004

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(C(=O)C2=C(O1)C(=C(C=C2)[O-])C[NH+]3CCCC(C3)C)C4=NC5=CC=CC=C5S4

Isomeric SMILES

CCOC(=O)C1=C(C(=O)C2=C(O1)C(=C(C=C2)[O-])C[NH+]3CCC[C@@H](C3)C)C4=NC5=CC=CC=C5S4

InChI

InChI=1S/C26H26N2O5S/c1-3-32-26(31)24-21(25-27-18-8-4-5-9-20(18)34-25)22(30)16-10-11-19(29)17(23(16)33-24)14-28-12-6-7-15(2)13-28/h4-5,8-11,15,29H,3,6-7,12-14H2,1-2H3/t15-/m0/s1