(2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(furan-2-ylmethyl)-3-oxidanylidene-2-pyridin-1-ium-1-yl-propanethioamide

Systemtic Name: (2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(furan-2-ylmethyl)-3-oxidanylidene-2-pyridin-1-ium-1-yl-propanethioamide Openeye Name: (2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-furylmethyl)-3-oxo-2-pyridin-1-ium-1-yl-propanethioamide CAS Name: (2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-furanylmethyl)-3-oxo-2-(1-pyridin-1-iumyl)propanethioamide IUPAC Name: (2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(furan-2-ylmethyl)-3-oxo-2-pyridin-1-ium-1-ylpropanethioamide Traditional Name: (2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-furfuryl)-3-keto-2-pyridin-1-ium-1-yl-thiopropionamide Formula: C21H19N2O4S+ MolecularWeight: 395.45156

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Descriptors Computed from Structure

Canonical SMILES:

C1COC2=C(O1)C=CC(=C2)C(=O)C(C(=S)NCC3=CC=CO3)[N+]4=CC=CC=C4

Isomeric SMILES

C1COC2=C(O1)C=CC(=C2)C(=O)[C@@H](C(=S)NCC3=CC=CO3)[N+]4=CC=CC=C4

InChI

InChI=1S/C21H18N2O4S/c24-20(15-6-7-17-18(13-15)27-12-11-26-17)19(23-8-2-1-3-9-23)21(28)22-14-16-5-4-10-25-16/h1-10,13,19H,11-12,14H2/p+1/t19-/m0/s1