[2-[(2-methyl-4-thiocyanato-phenyl)amino]-2-oxidanylidene-ethyl] 3-(1,3-benzothiazol-2-yl)propanoate

Systemtic Name: [2-[(2-methyl-4-thiocyanato-phenyl)amino]-2-oxidanylidene-ethyl] 3-(1,3-benzothiazol-2-yl)propanoate Openeye Name: [2-(2-methyl-4-thiocyanato-anilino)-2-oxo-ethyl] 3-(1,3-benzothiazol-2-yl)propanoate CAS Name: 3-(1,3-benzothiazol-2-yl)propanoic acid [2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] ester IUPAC Name: [2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate Traditional Name: 3-(1,3-benzothiazol-2-yl)propionic acid [2-keto-2-(2-methyl-4-thiocyanato-anilino)ethyl] ester Formula: C20H17N3O3S2 MolecularWeight: 411.49728

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)SC#N)NC(=O)COC(=O)CCC2=NC3=CC=CC=C3S2

Isomeric SMILES

CC1=C(C=CC(=C1)SC#N)NC(=O)COC(=O)CCC2=NC3=CC=CC=C3S2

InChI

InChI=1S/C20H17N3O3S2/c1-13-10-14(27-12-21)6-7-15(13)22-18(24)11-26-20(25)9-8-19-23-16-4-2-3-5-17(16)28-19/h2-7,10H,8-9,11H2,1H3,(H,22,24)