1,3-benzothiazol-2-ylmethyl 2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate

Systemtic Name: 1,3-benzothiazol-2-ylmethyl 2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate Openeye Name: 1,3-benzothiazol-2-ylmethyl 2-cyano-3-(1-isopentyl-2,5-dimethyl-pyrrol-3-yl)prop-2-enoate CAS Name: 2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)-3-pyrrolyl]-2-propenoic acid 1,3-benzothiazol-2-ylmethyl ester IUPAC Name: 1,3-benzothiazol-2-ylmethyl 2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate Traditional Name: 2-cyano-3-(1-isoamyl-2,5-dimethyl-pyrrol-3-yl)acrylic acid 1,3-benzothiazol-2-ylmethyl ester Formula: C23H25N3O2S MolecularWeight: 407.5285

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(N1CCC(C)C)C)C=C(C#N)C(=O)OCC2=NC3=CC=CC=C3S2

Isomeric SMILES

CC1=CC(=C(N1CCC(C)C)C)C=C(C#N)C(=O)OCC2=NC3=CC=CC=C3S2

InChI

InChI=1S/C23H25N3O2S/c1-15(2)9-10-26-16(3)11-18(17(26)4)12-19(13-24)23(27)28-14-22-25-20-7-5-6-8-21(20)29-22/h5-8,11-12,15H,9-10,14H2,1-4H3