3-(1,3-benzothiazol-2-yl)-2-ethoxycarbonyl-6-ethyl-4-oxidanylidene-8-(piperidin-1-ium-1-ylmethyl)chromen-7-olate

Systemtic Name: 3-(1,3-benzothiazol-2-yl)-2-ethoxycarbonyl-6-ethyl-4-oxidanylidene-8-(piperidin-1-ium-1-ylmethyl)chromen-7-olate Openeye Name: 3-(1,3-benzothiazol-2-yl)-2-ethoxycarbonyl-6-ethyl-4-oxo-8-(piperidin-1-ium-1-ylmethyl)chromen-7-olate CAS Name: 3-(1,3-benzothiazol-2-yl)-2-ethoxycarbonyl-6-ethyl-4-oxo-8-(1-piperidin-1-iumylmethyl)-1-benzopyran-7-olate IUPAC Name: 3-(1,3-benzothiazol-2-yl)-2-ethoxycarbonyl-6-ethyl-4-oxo-8-(piperidin-1-ium-1-ylmethyl)chromen-7-olate Traditional Name: 3-(1,3-benzothiazol-2-yl)-2-carbethoxy-6-ethyl-4-keto-8-(piperidin-1-ium-1-ylmethyl)chromen-7-olate Formula: C27H28N2O5S MolecularWeight: 492.58662

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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+]5CCCCC5)[O-]

Isomeric SMILES

CCC1=C(C(=C2C(=C1)C(=O)C(=C(O2)C(=O)OCC)C3=NC4=CC=CC=C4S3)C[NH+]5CCCCC5)[O-]

InChI

InChI=1S/C27H28N2O5S/c1-3-16-14-17-23(31)21(26-28-19-10-6-7-11-20(19)35-26)25(27(32)33-4-2)34-24(17)18(22(16)30)15-29-12-8-5-9-13-29/h6-7,10-11,14,30H,3-5,8-9,12-13,15H2,1-2H3