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

Systemtic Name: 3-(1,3-benzothiazol-2-yl)-2-ethoxycarbonyl-6-ethyl-4-oxidanylidene-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-7-olate Openeye Name: 3-(1,3-benzothiazol-2-yl)-2-ethoxycarbonyl-6-ethyl-4-oxo-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-7-olate CAS Name: 3-(1,3-benzothiazol-2-yl)-2-ethoxycarbonyl-6-ethyl-4-oxo-8-(1-pyrrolidin-1-iumylmethyl)-1-benzopyran-7-olate IUPAC Name: 3-(1,3-benzothiazol-2-yl)-2-ethoxycarbonyl-6-ethyl-4-oxo-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-7-olate Traditional Name: 3-(1,3-benzothiazol-2-yl)-2-carbethoxy-6-ethyl-4-keto-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-7-olate Formula: C26H26N2O5S MolecularWeight: 478.56004

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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+]5CCCC5)[O-]

Isomeric SMILES

CCC1=C(C(=C2C(=C1)C(=O)C(=C(O2)C(=O)OCC)C3=NC4=CC=CC=C4S3)C[NH+]5CCCC5)[O-]

InChI

InChI=1S/C26H26N2O5S/c1-3-15-13-16-22(30)20(25-27-18-9-5-6-10-19(18)34-25)24(26(31)32-4-2)33-23(16)17(21(15)29)14-28-11-7-8-12-28/h5-6,9-10,13,29H,3-4,7-8,11-12,14H2,1-2H3