3-[(3-chloranyl-2-methyl-phenyl)amino]-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-sulfanyl-1-thiophen-2-yl-prop-2-en-1-one

Systemtic Name: 3-[(3-chloranyl-2-methyl-phenyl)amino]-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-sulfanyl-1-thiophen-2-yl-prop-2-en-1-one Openeye Name: 3-(3-chloro-2-methyl-anilino)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-sulfanyl-1-(2-thienyl)prop-2-en-1-one CAS Name: 3-(3-chloro-2-methylanilino)-2-[3-(hydroxymethyl)-1-pyridin-1-iumyl]-3-mercapto-1-thiophen-2-yl-2-propen-1-one IUPAC Name: 3-(3-chloro-2-methylanilino)-2-[3-(hydroxymethyl)pyridin-1-ium-1-yl]-3-sulfanyl-1-thiophen-2-ylprop-2-en-1-one Traditional Name: 3-(3-chloro-2-methyl-anilino)-3-mercapto-2-(3-methylolpyridin-1-ium-1-yl)-1-(2-thienyl)prop-2-en-1-one Formula: C20H18ClN2O2S2+ MolecularWeight: 417.95212

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC=C1Cl)NC(=C(C(=O)C2=CC=CS2)[N+]3=CC=CC(=C3)CO)S

Isomeric SMILES

CC1=C(C=CC=C1Cl)NC(=C(C(=O)C2=CC=CS2)[N+]3=CC=CC(=C3)CO)S

InChI

InChI=1S/C20H17ClN2O2S2/c1-13-15(21)6-2-7-16(13)22-20(26)18(19(25)17-8-4-10-27-17)23-9-3-5-14(11-23)12-24/h2-11,24H,12H2,1H3,(H-,22,25,26)/p+1