[2-[(3-fluoranyl-4-methyl-phenyl)amino]-2-oxidanylidene-ethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate

Systemtic Name: [2-[(3-fluoranyl-4-methyl-phenyl)amino]-2-oxidanylidene-ethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate Openeye Name: [2-(3-fluoro-4-methyl-anilino)-2-oxo-ethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate CAS Name: 4-(1,3-benzothiazol-2-ylthio)butanoic acid [2-(3-fluoro-4-methylanilino)-2-oxoethyl] ester IUPAC Name: [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate Traditional Name: 4-(1,3-benzothiazol-2-ylthio)butyric acid [2-(3-fluoro-4-methyl-anilino)-2-keto-ethyl] ester Formula: C20H19FN2O3S2 MolecularWeight: 418.504863

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)NC(=O)COC(=O)CCCSC2=NC3=CC=CC=C3S2)F

Isomeric SMILES

CC1=C(C=C(C=C1)NC(=O)COC(=O)CCCSC2=NC3=CC=CC=C3S2)F

InChI

InChI=1S/C20H19FN2O3S2/c1-13-8-9-14(11-15(13)21)22-18(24)12-26-19(25)7-4-10-27-20-23-16-5-2-3-6-17(16)28-20/h2-3,5-6,8-9,11H,4,7,10,12H2,1H3,(H,22,24)