[1-oxidanylidene-1-(1-phenylethylamino)propan-2-yl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitro-benzoate

Systemtic Name: [1-oxidanylidene-1-(1-phenylethylamino)propan-2-yl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitro-benzoate Openeye Name: [1-methyl-2-oxo-2-(1-phenylethylamino)ethyl] 4-(4-methylthiazol-2-yl)sulfanyl-3-nitro-benzoate CAS Name: 4-[(4-methyl-2-thiazolyl)thio]-3-nitrobenzoic acid [1-oxo-1-(1-phenylethylamino)propan-2-yl] ester IUPAC Name: [1-oxo-1-(1-phenylethylamino)propan-2-yl] 4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-3-nitrobenzoate Traditional Name: 4-[(4-methylthiazol-2-yl)thio]-3-nitro-benzoic acid [2-keto-1-methyl-2-(1-phenylethylamino)ethyl] ester Formula: C22H21N3O5S2 MolecularWeight: 471.54924

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CSC(=N1)SC2=C(C=C(C=C2)C(=O)OC(C)C(=O)NC(C)C3=CC=CC=C3)[N+](=O)[O-]

Isomeric SMILES

CC1=CSC(=N1)SC2=C(C=C(C=C2)C(=O)OC(C)C(=O)NC(C)C3=CC=CC=C3)[N+](=O)[O-]

InChI

InChI=1S/C22H21N3O5S2/c1-13-12-31-22(23-13)32-19-10-9-17(11-18(19)25(28)29)21(27)30-15(3)20(26)24-14(2)16-7-5-4-6-8-16/h4-12,14-15H,1-3H3,(H,24,26)