6-[3-(ethylamino)-2-pyridin-1-ium-1-yl-3-sulfanyl-prop-2-enoyl]-4H-1,4-benzoxazin-3-one

Systemtic Name: 6-[3-(ethylamino)-2-pyridin-1-ium-1-yl-3-sulfanyl-prop-2-enoyl]-4H-1,4-benzoxazin-3-one Openeye Name: 6-[3-(ethylamino)-2-pyridin-1-ium-1-yl-3-sulfanyl-prop-2-enoyl]-4H-1,4-benzoxazin-3-one CAS Name: 6-[3-(ethylamino)-3-mercapto-1-oxo-2-(1-pyridin-1-iumyl)prop-2-enyl]-4H-1,4-benzoxazin-3-one IUPAC Name: 6-[3-(ethylamino)-2-pyridin-1-ium-1-yl-3-sulfanylprop-2-enoyl]-4H-1,4-benzoxazin-3-one Traditional Name: 6-[3-(ethylamino)-3-mercapto-2-pyridin-1-ium-1-yl-acryloyl]-4H-1,4-benzoxazin-3-one Formula: C18H18N3O3S+ MolecularWeight: 356.41882

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Descriptors Computed from Structure

Canonical SMILES:

CCNC(=C(C(=O)C1=CC2=C(C=C1)OCC(=O)N2)[N+]3=CC=CC=C3)S

Isomeric SMILES

CCNC(=C(C(=O)C1=CC2=C(C=C1)OCC(=O)N2)[N+]3=CC=CC=C3)S

InChI

InChI=1S/C18H17N3O3S/c1-2-19-18(25)16(21-8-4-3-5-9-21)17(23)12-6-7-14-13(10-12)20-15(22)11-24-14/h3-10H,2,11H2,1H3,(H2-,19,20,22,23,25)/p+1