4-acetamido-1-[2-[2,3-bis(chloranyl)-4-sulfanyl-phenyl]prop-2-enoyl]piperidine-4-carboxylic acid

Systemtic Name: 4-acetamido-1-[2-[2,3-bis(chloranyl)-4-sulfanyl-phenyl]prop-2-enoyl]piperidine-4-carboxylic acid Openeye Name: 4-acetamido-1-[2-(2,3-dichloro-4-sulfanyl-phenyl)prop-2-enoyl]piperidine-4-carboxylic acid CAS Name: 4-acetamido-1-[2-(2,3-dichloro-4-mercaptophenyl)-1-oxoprop-2-enyl]-4-piperidinecarboxylic acid IUPAC Name: 4-acetamido-1-[2-(2,3-dichloro-4-sulfanylphenyl)prop-2-enoyl]piperidine-4-carboxylic acid Traditional Name: 4-acetamido-1-[2-(2,3-dichloro-4-mercapto-phenyl)acryloyl]isonipecotic acid Formula: C17H18Cl2N2O4S MolecularWeight: 417.30682

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NC1(CCN(CC1)C(=O)C(=C)C2=C(C(=C(C=C2)S)Cl)Cl)C(=O)O

Isomeric SMILES

CC(=O)NC1(CCN(CC1)C(=O)C(=C)C2=C(C(=C(C=C2)S)Cl)Cl)C(=O)O

InChI

InChI=1S/C17H18Cl2N2O4S/c1-9(11-3-4-12(26)14(19)13(11)18)15(23)21-7-5-17(6-8-21,16(24)25)20-10(2)22/h3-4,26H,1,5-8H2,2H3,(H,20,22)(H,24,25)