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

Systemtic Name: 3-(1,3-benzothiazol-2-yl)-4-oxidanylidene-8-(piperidin-1-ium-1-ylmethyl)chromen-7-olate Openeye Name: 3-(1,3-benzothiazol-2-yl)-4-oxo-8-(piperidin-1-ium-1-ylmethyl)chromen-7-olate CAS Name: 3-(1,3-benzothiazol-2-yl)-4-oxo-8-(1-piperidin-1-iumylmethyl)-1-benzopyran-7-olate IUPAC Name: 3-(1,3-benzothiazol-2-yl)-4-oxo-8-(piperidin-1-ium-1-ylmethyl)chromen-7-olate Traditional Name: 3-(1,3-benzothiazol-2-yl)-4-keto-8-(piperidin-1-ium-1-ylmethyl)chromen-7-olate Formula: C22H20N2O3S MolecularWeight: 392.4708

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Descriptors Computed from Structure

Canonical SMILES:

C1CC[NH+](CC1)CC2=C(C=CC3=C2OC=C(C3=O)C4=NC5=CC=CC=C5S4)[O-]

Isomeric SMILES

C1CC[NH+](CC1)CC2=C(C=CC3=C2OC=C(C3=O)C4=NC5=CC=CC=C5S4)[O-]

InChI

InChI=1S/C22H20N2O3S/c25-18-9-8-14-20(26)16(22-23-17-6-2-3-7-19(17)28-22)13-27-21(14)15(18)12-24-10-4-1-5-11-24/h2-3,6-9,13,25H,1,4-5,10-12H2