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

Systemtic Name: 6-[3-(prop-2-enylamino)-2-pyridin-1-ium-1-yl-3-sulfanyl-prop-2-enoyl]-4H-1,4-benzoxazin-3-one Openeye Name: 6-[3-(allylamino)-2-pyridin-1-ium-1-yl-3-sulfanyl-prop-2-enoyl]-4H-1,4-benzoxazin-3-one CAS Name: 6-[3-mercapto-1-oxo-3-(prop-2-enylamino)-2-(1-pyridin-1-iumyl)prop-2-enyl]-4H-1,4-benzoxazin-3-one IUPAC Name: 6-[3-(prop-2-enylamino)-2-pyridin-1-ium-1-yl-3-sulfanylprop-2-enoyl]-4H-1,4-benzoxazin-3-one Traditional Name: 6-[3-(allylamino)-3-mercapto-2-pyridin-1-ium-1-yl-acryloyl]-4H-1,4-benzoxazin-3-one Formula: C19H18N3O3S+ MolecularWeight: 368.42952

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C19H17N3O3S/c1-2-8-20-19(26)17(22-9-4-3-5-10-22)18(24)13-6-7-15-14(11-13)21-16(23)12-25-15/h2-7,9-11H,1,8,12H2,(H2-,20,21,23,24,26)/p+1