3-(1,3-benzothiazol-2-yl)-2-ethoxycarbonyl-6-ethyl-8-[[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]methyl]-4-oxidanylidene-chromen-7-olate

Systemtic Name: 3-(1,3-benzothiazol-2-yl)-2-ethoxycarbonyl-6-ethyl-8-[[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]methyl]-4-oxidanylidene-chromen-7-olate Openeye Name: 3-(1,3-benzothiazol-2-yl)-2-ethoxycarbonyl-6-ethyl-8-[[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]methyl]-4-oxo-chromen-7-olate CAS Name: 3-(1,3-benzothiazol-2-yl)-2-ethoxycarbonyl-6-ethyl-8-[[4-(2-hydroxyethyl)-1-piperazin-1-iumyl]methyl]-4-oxo-1-benzopyran-7-olate IUPAC Name: 3-(1,3-benzothiazol-2-yl)-2-ethoxycarbonyl-6-ethyl-8-[[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]methyl]-4-oxochromen-7-olate Traditional Name: 3-(1,3-benzothiazol-2-yl)-2-carbethoxy-6-ethyl-8-[[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]methyl]-4-keto-chromen-7-olate Formula: C28H31N3O6S MolecularWeight: 537.62724

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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+]5CCN(CC5)CCO)[O-]

Isomeric SMILES

CCC1=C(C(=C2C(=C1)C(=O)C(=C(O2)C(=O)OCC)C3=NC4=CC=CC=C4S3)C[NH+]5CCN(CC5)CCO)[O-]

InChI

InChI=1S/C28H31N3O6S/c1-3-17-15-18-24(34)22(27-29-20-7-5-6-8-21(20)38-27)26(28(35)36-4-2)37-25(18)19(23(17)33)16-31-11-9-30(10-12-31)13-14-32/h5-8,15,32-33H,3-4,9-14,16H2,1-2H3