ethyl 3-(1,3-benzothiazol-2-yl)-6-ethyl-8-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-7-oxidanyl-4-oxidanylidene-chromene-2-carboxylate

Systemtic Name: ethyl 3-(1,3-benzothiazol-2-yl)-6-ethyl-8-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-7-oxidanyl-4-oxidanylidene-chromene-2-carboxylate Openeye Name: ethyl 3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-8-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-4-oxo-chromene-2-carboxylate CAS Name: 3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-8-[[(3S)-3-methyl-1-piperidin-1-iumyl]methyl]-4-oxo-1-benzopyran-2-carboxylic acid ethyl ester IUPAC Name: ethyl 3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-8-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-4-oxochromene-2-carboxylate Traditional Name: 3-(1,3-benzothiazol-2-yl)-6-ethyl-7-hydroxy-4-keto-8-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]chromene-2-carboxylic acid ethyl ester Formula: C28H31N2O5S+ MolecularWeight: 507.62114

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=C(C(=C2C(=C1)C(=O)C(=C(O2)C(=O)OCC)C3=NC4=CC=CC=C4S3)C[NH+]5CCCC(C5)C)O

Isomeric SMILES

CCC1=C(C(=C2C(=C1)C(=O)C(=C(O2)C(=O)OCC)C3=NC4=CC=CC=C4S3)C[NH+]5CCC[C@@H](C5)C)O

InChI

InChI=1S/C28H30N2O5S/c1-4-17-13-18-24(32)22(27-29-20-10-6-7-11-21(20)36-27)26(28(33)34-5-2)35-25(18)19(23(17)31)15-30-12-8-9-16(3)14-30/h6-7,10-11,13,16,31H,4-5,8-9,12,14-15H2,1-3H3/p+1/t16-/m0/s1