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

Systemtic Name: [2-[(3-chloranyl-2-methyl-phenyl)amino]-2-oxidanylidene-ethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate Openeye Name: [2-(3-chloro-2-methyl-anilino)-2-oxo-ethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate CAS Name: 4-(1,3-benzothiazol-2-ylthio)butanoic acid [2-(3-chloro-2-methylanilino)-2-oxoethyl] ester IUPAC Name: [2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate Traditional Name: 4-(1,3-benzothiazol-2-ylthio)butyric acid [2-(3-chloro-2-methyl-anilino)-2-keto-ethyl] ester Formula: C20H19ClN2O3S2 MolecularWeight: 434.95946

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC=C1Cl)NC(=O)COC(=O)CCCSC2=NC3=CC=CC=C3S2

Isomeric SMILES

CC1=C(C=CC=C1Cl)NC(=O)COC(=O)CCCSC2=NC3=CC=CC=C3S2

InChI

InChI=1S/C20H19ClN2O3S2/c1-13-14(21)6-4-8-15(13)22-18(24)12-26-19(25)10-5-11-27-20-23-16-7-2-3-9-17(16)28-20/h2-4,6-9H,5,10-12H2,1H3,(H,22,24)