1,3-benzothiazol-2-ylmethyl (2S)-2-[[2-nitro-4-(trifluoromethyl)phenyl]amino]propanoate

Systemtic Name: 1,3-benzothiazol-2-ylmethyl (2S)-2-[[2-nitro-4-(trifluoromethyl)phenyl]amino]propanoate Openeye Name: 1,3-benzothiazol-2-ylmethyl (2S)-2-[2-nitro-4-(trifluoromethyl)anilino]propanoate CAS Name: (2S)-2-[2-nitro-4-(trifluoromethyl)anilino]propanoic acid 1,3-benzothiazol-2-ylmethyl ester IUPAC Name: 1,3-benzothiazol-2-ylmethyl (2S)-2-[2-nitro-4-(trifluoromethyl)anilino]propanoate Traditional Name: (2S)-2-[2-nitro-4-(trifluoromethyl)anilino]propionic acid 1,3-benzothiazol-2-ylmethyl ester Formula: C18H14F3N3O4S MolecularWeight: 425.38167

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)OCC1=NC2=CC=CC=C2S1)NC3=C(C=C(C=C3)C(F)(F)F)[N+](=O)[O-]

Isomeric SMILES

C[C@@H](C(=O)OCC1=NC2=CC=CC=C2S1)NC3=C(C=C(C=C3)C(F)(F)F)[N+](=O)[O-]

InChI

InChI=1S/C18H14F3N3O4S/c1-10(17(25)28-9-16-23-13-4-2-3-5-15(13)29-16)22-12-7-6-11(18(19,20)21)8-14(12)24(26)27/h2-8,10,22H,9H2,1H3/t10-/m0/s1