1,3-benzothiazol-2-ylmethyl 4-(azepan-1-yl)-3-nitro-benzoate

Systemtic Name: 1,3-benzothiazol-2-ylmethyl 4-(azepan-1-yl)-3-nitro-benzoate Openeye Name: 1,3-benzothiazol-2-ylmethyl 4-(azepan-1-yl)-3-nitro-benzoate CAS Name: 4-(1-azepanyl)-3-nitrobenzoic acid 1,3-benzothiazol-2-ylmethyl ester IUPAC Name: 1,3-benzothiazol-2-ylmethyl 4-(azepan-1-yl)-3-nitrobenzoate Traditional Name: 4-(azepan-1-yl)-3-nitro-benzoic acid 1,3-benzothiazol-2-ylmethyl ester Formula: C21H21N3O4S MolecularWeight: 411.47414

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)C2=C(C=C(C=C2)C(=O)OCC3=NC4=CC=CC=C4S3)[N+](=O)[O-]

Isomeric SMILES

C1CCCN(CC1)C2=C(C=C(C=C2)C(=O)OCC3=NC4=CC=CC=C4S3)[N+](=O)[O-]

InChI

InChI=1S/C21H21N3O4S/c25-21(28-14-20-22-16-7-3-4-8-19(16)29-20)15-9-10-17(18(13-15)24(26)27)23-11-5-1-2-6-12-23/h3-4,7-10,13H,1-2,5-6,11-12,14H2