[2-(azepan-1-yl)-2-oxidanylidene-ethyl] 3-(1,3-benzothiazol-2-yl)propanoate

Systemtic Name: [2-(azepan-1-yl)-2-oxidanylidene-ethyl] 3-(1,3-benzothiazol-2-yl)propanoate Openeye Name: [2-(azepan-1-yl)-2-oxo-ethyl] 3-(1,3-benzothiazol-2-yl)propanoate CAS Name: 3-(1,3-benzothiazol-2-yl)propanoic acid [2-(1-azepanyl)-2-oxoethyl] ester IUPAC Name: [2-(azepan-1-yl)-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate Traditional Name: 3-(1,3-benzothiazol-2-yl)propionic acid [2-(azepan-1-yl)-2-keto-ethyl] ester Formula: C18H22N2O3S MolecularWeight: 346.44388

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)C(=O)COC(=O)CCC2=NC3=CC=CC=C3S2

Isomeric SMILES

C1CCCN(CC1)C(=O)COC(=O)CCC2=NC3=CC=CC=C3S2

InChI

InChI=1S/C18H22N2O3S/c21-17(20-11-5-1-2-6-12-20)13-23-18(22)10-9-16-19-14-7-3-4-8-15(14)24-16/h3-4,7-8H,1-2,5-6,9-13H2