[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxidanylidene-ethyl] 2-azanyl-4-fluoranyl-benzoate

Systemtic Name: [2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxidanylidene-ethyl] 2-azanyl-4-fluoranyl-benzoate Openeye Name: [2-[(3S)-3-(1,3-benzothiazol-2-yl)-1-piperidyl]-2-oxo-ethyl] 2-amino-4-fluoro-benzoate CAS Name: 2-amino-4-fluorobenzoic acid [2-[(3S)-3-(1,3-benzothiazol-2-yl)-1-piperidinyl]-2-oxoethyl] ester IUPAC Name: [2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl] 2-amino-4-fluorobenzoate Traditional Name: 2-amino-4-fluoro-benzoic acid [2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidino]-2-keto-ethyl] ester Formula: C21H20FN3O3S MolecularWeight: 413.465203

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Descriptors Computed from Structure

Canonical SMILES:

C1CC(CN(C1)C(=O)COC(=O)C2=C(C=C(C=C2)F)N)C3=NC4=CC=CC=C4S3

Isomeric SMILES

C1C[C@@H](CN(C1)C(=O)COC(=O)C2=C(C=C(C=C2)F)N)C3=NC4=CC=CC=C4S3

InChI

InChI=1S/C21H20FN3O3S/c22-14-7-8-15(16(23)10-14)21(27)28-12-19(26)25-9-3-4-13(11-25)20-24-17-5-1-2-6-18(17)29-20/h1-2,5-8,10,13H,3-4,9,11-12,23H2/t13-/m0/s1