1-[3-[2,3-bis(chloranyl)-4-[(E)-3-(3,6-dihydro-2H-pyridin-1-yl)-3-oxidanylidene-prop-1-enyl]phenyl]sulfanylphenyl]piperidine-3-carboxylic acid

Systemtic Name: 1-[3-[2,3-bis(chloranyl)-4-[(E)-3-(3,6-dihydro-2H-pyridin-1-yl)-3-oxidanylidene-prop-1-enyl]phenyl]sulfanylphenyl]piperidine-3-carboxylic acid Openeye Name: 1-[3-[2,3-dichloro-4-[(E)-3-(3,6-dihydro-2H-pyridin-1-yl)-3-oxo-prop-1-enyl]phenyl]sulfanylphenyl]piperidine-3-carboxylic acid CAS Name: 1-[3-[[2,3-dichloro-4-[(E)-3-(3,6-dihydro-2H-pyridin-1-yl)-3-oxoprop-1-enyl]phenyl]thio]phenyl]-3-piperidinecarboxylic acid IUPAC Name: 1-[3-[2,3-dichloro-4-[(E)-3-(3,6-dihydro-2H-pyridin-1-yl)-3-oxoprop-1-enyl]phenyl]sulfanylphenyl]piperidine-3-carboxylic acid Traditional Name: 1-[3-[[2,3-dichloro-4-[(E)-3-(3,6-dihydro-2H-pyridin-1-yl)-3-keto-prop-1-enyl]phenyl]thio]phenyl]nipecotic acid Formula: C26H26Cl2N2O3S MolecularWeight: 517.46724

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CC(CN(C1)C2=CC(=CC=C2)SC3=C(C(=C(C=C3)C=CC(=O)N4CCC=CC4)Cl)Cl)C(=O)O

Isomeric SMILES

C1CC(CN(C1)C2=CC(=CC=C2)SC3=C(C(=C(C=C3)/C=C/C(=O)N4CCC=CC4)Cl)Cl)C(=O)O

InChI

InChI=1S/C26H26Cl2N2O3S/c27-24-18(10-12-23(31)29-13-2-1-3-14-29)9-11-22(25(24)28)34-21-8-4-7-20(16-21)30-15-5-6-19(17-30)26(32)33/h1-2,4,7-12,16,19H,3,5-6,13-15,17H2,(H,32,33)/b12-10+