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

Systemtic Name: 3-(1,3-benzothiazol-2-yl)-4-oxidanylidene-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-7-olate Openeye Name: 3-(1,3-benzothiazol-2-yl)-4-oxo-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-7-olate CAS Name: 3-(1,3-benzothiazol-2-yl)-4-oxo-8-(1-pyrrolidin-1-iumylmethyl)-1-benzopyran-7-olate IUPAC Name: 3-(1,3-benzothiazol-2-yl)-4-oxo-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-7-olate Traditional Name: 3-(1,3-benzothiazol-2-yl)-4-keto-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-7-olate Formula: C21H18N2O3S MolecularWeight: 378.44422

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Descriptors Computed from Structure

Canonical SMILES:

C1CC[NH+](C1)CC2=C(C=CC3=C2OC=C(C3=O)C4=NC5=CC=CC=C5S4)[O-]

Isomeric SMILES

C1CC[NH+](C1)CC2=C(C=CC3=C2OC=C(C3=O)C4=NC5=CC=CC=C5S4)[O-]

InChI

InChI=1S/C21H18N2O3S/c24-17-8-7-13-19(25)15(21-22-16-5-1-2-6-18(16)27-21)12-26-20(13)14(17)11-23-9-3-4-10-23/h1-2,5-8,12,24H,3-4,9-11H2