2-(3,4-dihydro-2H-chromen-6-yl)-5-[1-[(3-isothiocyanatophenyl)methyl]pyridin-1-ium-4-yl]-1,3-oxazole

Systemtic Name: 2-(3,4-dihydro-2H-chromen-6-yl)-5-[1-[(3-isothiocyanatophenyl)methyl]pyridin-1-ium-4-yl]-1,3-oxazole Openeye Name: 2-chroman-6-yl-5-[1-[(3-isothiocyanatophenyl)methyl]pyridin-1-ium-4-yl]oxazole CAS Name: 2-(3,4-dihydro-2H-1-benzopyran-6-yl)-5-[1-[(3-isothiocyanatophenyl)methyl]-4-pyridin-1-iumyl]oxazole IUPAC Name: 2-(3,4-dihydro-2H-chromen-6-yl)-5-[1-[(3-isothiocyanatophenyl)methyl]pyridin-1-ium-4-yl]-1,3-oxazole Traditional Name: 2-chroman-6-yl-5-[1-(3-isothiocyanatobenzyl)pyridin-1-ium-4-yl]oxazole Formula: C25H20N3O2S+ MolecularWeight: 426.5102

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Descriptors Computed from Structure

Canonical SMILES:

C1CC2=C(C=CC(=C2)C3=NC=C(O3)C4=CC=[N+](C=C4)CC5=CC(=CC=C5)N=C=S)OC1

Isomeric SMILES

C1CC2=C(C=CC(=C2)C3=NC=C(O3)C4=CC=[N+](C=C4)CC5=CC(=CC=C5)N=C=S)OC1

InChI

InChI=1S/C25H20N3O2S/c31-17-27-22-5-1-3-18(13-22)16-28-10-8-19(9-11-28)24-15-26-25(30-24)21-6-7-23-20(14-21)4-2-12-29-23/h1,3,5-11,13-15H,2,4,12,16H2/q+1