(2-phenyl-1,3-thiazol-4-yl)methyl 4-(azepan-1-yl)-3-nitro-benzoate

Systemtic Name: (2-phenyl-1,3-thiazol-4-yl)methyl 4-(azepan-1-yl)-3-nitro-benzoate Openeye Name: (2-phenylthiazol-4-yl)methyl 4-(azepan-1-yl)-3-nitro-benzoate CAS Name: 4-(1-azepanyl)-3-nitrobenzoic acid (2-phenyl-4-thiazolyl)methyl ester IUPAC Name: (2-phenyl-1,3-thiazol-4-yl)methyl 4-(azepan-1-yl)-3-nitrobenzoate Traditional Name: 4-(azepan-1-yl)-3-nitro-benzoic acid (2-phenylthiazol-4-yl)methyl ester Formula: C23H23N3O4S MolecularWeight: 437.51142

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)C2=C(C=C(C=C2)C(=O)OCC3=CSC(=N3)C4=CC=CC=C4)[N+](=O)[O-]

Isomeric SMILES

C1CCCN(CC1)C2=C(C=C(C=C2)C(=O)OCC3=CSC(=N3)C4=CC=CC=C4)[N+](=O)[O-]

InChI

InChI=1S/C23H23N3O4S/c27-23(30-15-19-16-31-22(24-19)17-8-4-3-5-9-17)18-10-11-20(21(14-18)26(28)29)25-12-6-1-2-7-13-25/h3-5,8-11,14,16H,1-2,6-7,12-13,15H2