1,3-benzothiazol-2-ylmethyl 4-[(3S)-3-methylpiperidin-1-yl]-3-nitro-benzoate

Systemtic Name: 1,3-benzothiazol-2-ylmethyl 4-[(3S)-3-methylpiperidin-1-yl]-3-nitro-benzoate Openeye Name: 1,3-benzothiazol-2-ylmethyl 4-[(3S)-3-methyl-1-piperidyl]-3-nitro-benzoate CAS Name: 4-[(3S)-3-methyl-1-piperidinyl]-3-nitrobenzoic acid 1,3-benzothiazol-2-ylmethyl ester IUPAC Name: 1,3-benzothiazol-2-ylmethyl 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate Traditional Name: 4-[(3S)-3-methylpiperidino]-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:

CC1CCCN(C1)C2=C(C=C(C=C2)C(=O)OCC3=NC4=CC=CC=C4S3)[N+](=O)[O-]

Isomeric SMILES

C[C@H]1CCCN(C1)C2=C(C=C(C=C2)C(=O)OCC3=NC4=CC=CC=C4S3)[N+](=O)[O-]

InChI

InChI=1S/C21H21N3O4S/c1-14-5-4-10-23(12-14)17-9-8-15(11-18(17)24(26)27)21(25)28-13-20-22-16-6-2-3-7-19(16)29-20/h2-3,6-9,11,14H,4-5,10,12-13H2,1H3/t14-/m0/s1