ethyl 2-[[[(E)-3-(4-nitrophenyl)prop-2-enoyl]-pentyl-amino]methyl]-1,3-thiazole-4-carboxylate

Systemtic Name: ethyl 2-[[[(E)-3-(4-nitrophenyl)prop-2-enoyl]-pentyl-amino]methyl]-1,3-thiazole-4-carboxylate Openeye Name: ethyl 2-[[[(E)-3-(4-nitrophenyl)prop-2-enoyl]-pentyl-amino]methyl]thiazole-4-carboxylate CAS Name: 2-[[[(E)-3-(4-nitrophenyl)-1-oxoprop-2-enyl]-pentylamino]methyl]-4-thiazolecarboxylic acid ethyl ester IUPAC Name: ethyl 2-[[[(E)-3-(4-nitrophenyl)prop-2-enoyl]-pentylamino]methyl]-1,3-thiazole-4-carboxylate Traditional Name: 2-[[amyl-[(E)-3-(4-nitrophenyl)acryloyl]amino]methyl]thiazole-4-carboxylic acid ethyl ester Formula: C21H25N3O5S MolecularWeight: 431.5053

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCN(CC1=NC(=CS1)C(=O)OCC)C(=O)C=CC2=CC=C(C=C2)[N+](=O)[O-]

Isomeric SMILES

CCCCCN(CC1=NC(=CS1)C(=O)OCC)C(=O)/C=C/C2=CC=C(C=C2)[N+](=O)[O-]

InChI

InChI=1S/C21H25N3O5S/c1-3-5-6-13-23(14-19-22-18(15-30-19)21(26)29-4-2)20(25)12-9-16-7-10-17(11-8-16)24(27)28/h7-12,15H,3-6,13-14H2,1-2H3/b12-9+