2-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-7-methoxycarbonyl-quinazolin-4-olate

Systemtic Name: 2-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-7-methoxycarbonyl-quinazolin-4-olate Openeye Name: 2-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-7-methoxycarbonyl-quinazolin-4-olate CAS Name: 2-[[4-(1,3-benzothiazol-2-yl)-1-piperidin-1-iumyl]methyl]-7-methoxycarbonyl-4-quinazolinolate IUPAC Name: 2-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-7-methoxycarbonylquinazolin-4-olate Traditional Name: 2-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-7-carbomethoxy-quinazolin-4-olate Formula: C23H22N4O3S MolecularWeight: 434.51078

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC2=C(C=C1)C(=NC(=N2)C[NH+]3CCC(CC3)C4=NC5=CC=CC=C5S4)[O-]

Isomeric SMILES

COC(=O)C1=CC2=C(C=C1)C(=NC(=N2)C[NH+]3CCC(CC3)C4=NC5=CC=CC=C5S4)[O-]

InChI

InChI=1S/C23H22N4O3S/c1-30-23(29)15-6-7-16-18(12-15)24-20(26-21(16)28)13-27-10-8-14(9-11-27)22-25-17-4-2-3-5-19(17)31-22/h2-7,12,14H,8-11,13H2,1H3,(H,24,26,28)