ethyl 3-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]carbonyl-5-nitro-benzoate

Systemtic Name: ethyl 3-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]carbonyl-5-nitro-benzoate Openeye Name: ethyl 3-[(3S)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-5-nitro-benzoate CAS Name: 3-[[(3S)-3-(1,3-benzothiazol-2-yl)-1-piperidinyl]-oxomethyl]-5-nitrobenzoic acid ethyl ester IUPAC Name: ethyl 3-[(3S)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-5-nitrobenzoate Traditional Name: 3-[(3S)-3-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-5-nitro-benzoic acid ethyl ester Formula: C22H21N3O5S MolecularWeight: 439.48424

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC(=CC(=C1)C(=O)N2CCCC(C2)C3=NC4=CC=CC=C4S3)[N+](=O)[O-]

Isomeric SMILES

CCOC(=O)C1=CC(=CC(=C1)C(=O)N2CCC[C@@H](C2)C3=NC4=CC=CC=C4S3)[N+](=O)[O-]

InChI

InChI=1S/C22H21N3O5S/c1-2-30-22(27)16-10-15(11-17(12-16)25(28)29)21(26)24-9-5-6-14(13-24)20-23-18-7-3-4-8-19(18)31-20/h3-4,7-8,10-12,14H,2,5-6,9,13H2,1H3/t14-/m0/s1