ethyl 2-[3-[2-(1,3-benzothiazol-2-ylsulfanyl)-2-cyano-ethenyl]-2,5-dimethyl-pyrrol-1-yl]benzoate

Systemtic Name: ethyl 2-[3-[2-(1,3-benzothiazol-2-ylsulfanyl)-2-cyano-ethenyl]-2,5-dimethyl-pyrrol-1-yl]benzoate Openeye Name: ethyl 2-[3-[2-(1,3-benzothiazol-2-ylsulfanyl)-2-cyano-vinyl]-2,5-dimethyl-pyrrol-1-yl]benzoate CAS Name: 2-[3-[2-(1,3-benzothiazol-2-ylthio)-2-cyanoethenyl]-2,5-dimethyl-1-pyrrolyl]benzoic acid ethyl ester IUPAC Name: ethyl 2-[3-[2-(1,3-benzothiazol-2-ylsulfanyl)-2-cyanoethenyl]-2,5-dimethylpyrrol-1-yl]benzoate Traditional Name: 2-[3-[2-(1,3-benzothiazol-2-ylthio)-2-cyano-vinyl]-2,5-dimethyl-pyrrol-1-yl]benzoic acid ethyl ester Formula: C25H21N3O2S2 MolecularWeight: 459.58314

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC=CC=C1N2C(=CC(=C2C)C=C(C#N)SC3=NC4=CC=CC=C4S3)C

Isomeric SMILES

CCOC(=O)C1=CC=CC=C1N2C(=CC(=C2C)C=C(C#N)SC3=NC4=CC=CC=C4S3)C

InChI

InChI=1S/C25H21N3O2S2/c1-4-30-24(29)20-9-5-7-11-22(20)28-16(2)13-18(17(28)3)14-19(15-26)31-25-27-21-10-6-8-12-23(21)32-25/h5-14H,4H2,1-3H3