[2-(4-ethanoyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxidanylidene-ethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate

Systemtic Name: [2-(4-ethanoyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxidanylidene-ethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate Openeye Name: [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxo-ethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate CAS Name: 4-(1,3-benzothiazol-2-ylthio)butanoic acid [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] ester IUPAC Name: [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate Traditional Name: 4-(1,3-benzothiazol-2-ylthio)butyric acid [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-keto-ethyl] ester Formula: C21H22N2O4S2 MolecularWeight: 430.54038

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(NC(=C1C(=O)C)C)C(=O)COC(=O)CCCSC2=NC3=CC=CC=C3S2

Isomeric SMILES

CC1=C(NC(=C1C(=O)C)C)C(=O)COC(=O)CCCSC2=NC3=CC=CC=C3S2

InChI

InChI=1S/C21H22N2O4S2/c1-12-19(14(3)24)13(2)22-20(12)16(25)11-27-18(26)9-6-10-28-21-23-15-7-4-5-8-17(15)29-21/h4-5,7-8,22H,6,9-11H2,1-3H3