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

Systemtic Name: [2-[(3-chloranyl-4-cyano-phenyl)amino]-2-oxidanylidene-ethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate Openeye Name: [2-(3-chloro-4-cyano-anilino)-2-oxo-ethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate CAS Name: 4-(1,3-benzothiazol-2-ylthio)butanoic acid [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] ester IUPAC Name: [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate Traditional Name: 4-(1,3-benzothiazol-2-ylthio)butyric acid [2-(3-chloro-4-cyano-anilino)-2-keto-ethyl] ester Formula: C20H16ClN3O3S2 MolecularWeight: 445.94234

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)N=C(S2)SCCCC(=O)OCC(=O)NC3=CC(=C(C=C3)C#N)Cl

Isomeric SMILES

C1=CC=C2C(=C1)N=C(S2)SCCCC(=O)OCC(=O)NC3=CC(=C(C=C3)C#N)Cl

InChI

InChI=1S/C20H16ClN3O3S2/c21-15-10-14(8-7-13(15)11-22)23-18(25)12-27-19(26)6-3-9-28-20-24-16-4-1-2-5-17(16)29-20/h1-2,4-5,7-8,10H,3,6,9,12H2,(H,23,25)