1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3-methoxyphenyl)amino]-2-pyridin-1-ium-1-yl-3-sulfanyl-prop-2-en-1-one

Systemtic Name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3-methoxyphenyl)amino]-2-pyridin-1-ium-1-yl-3-sulfanyl-prop-2-en-1-one Openeye Name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-methoxyanilino)-2-pyridin-1-ium-1-yl-3-sulfanyl-prop-2-en-1-one CAS Name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-mercapto-3-(3-methoxyanilino)-2-(1-pyridin-1-iumyl)-2-propen-1-one IUPAC Name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-methoxyanilino)-2-pyridin-1-ium-1-yl-3-sulfanylprop-2-en-1-one Traditional Name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(m-anisidino)-3-mercapto-2-pyridin-1-ium-1-yl-prop-2-en-1-one Formula: C23H21N2O4S+ MolecularWeight: 421.48884

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=CC(=C1)NC(=C(C(=O)C2=CC3=C(C=C2)OCCO3)[N+]4=CC=CC=C4)S

Isomeric SMILES

COC1=CC=CC(=C1)NC(=C(C(=O)C2=CC3=C(C=C2)OCCO3)[N+]4=CC=CC=C4)S

InChI

InChI=1S/C23H20N2O4S/c1-27-18-7-5-6-17(15-18)24-23(30)21(25-10-3-2-4-11-25)22(26)16-8-9-19-20(14-16)29-13-12-28-19/h2-11,14-15H,12-13H2,1H3,(H-,24,26,30)/p+1