1-[2-[2-chloranyl-4-(2-methoxyphenyl)sulfanyl-5-oxidanyl-phenyl]prop-2-enoyl]piperidine-3-carboxylic acid

Systemtic Name: 1-[2-[2-chloranyl-4-(2-methoxyphenyl)sulfanyl-5-oxidanyl-phenyl]prop-2-enoyl]piperidine-3-carboxylic acid Openeye Name: 1-[2-[2-chloro-5-hydroxy-4-(2-methoxyphenyl)sulfanyl-phenyl]prop-2-enoyl]piperidine-3-carboxylic acid CAS Name: 1-[2-[2-chloro-5-hydroxy-4-[(2-methoxyphenyl)thio]phenyl]-1-oxoprop-2-enyl]-3-piperidinecarboxylic acid IUPAC Name: 1-[2-[2-chloro-5-hydroxy-4-(2-methoxyphenyl)sulfanylphenyl]prop-2-enoyl]piperidine-3-carboxylic acid Traditional Name: 1-[2-[2-chloro-5-hydroxy-4-[(2-methoxyphenyl)thio]phenyl]acryloyl]nipecotic acid Formula: C22H22ClNO5S MolecularWeight: 447.93178

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=CC=C1SC2=C(C=C(C(=C2)Cl)C(=C)C(=O)N3CCCC(C3)C(=O)O)O

Isomeric SMILES

COC1=CC=CC=C1SC2=C(C=C(C(=C2)Cl)C(=C)C(=O)N3CCCC(C3)C(=O)O)O

InChI

InChI=1S/C22H22ClNO5S/c1-13(21(26)24-9-5-6-14(12-24)22(27)28)15-10-17(25)20(11-16(15)23)30-19-8-4-3-7-18(19)29-2/h3-4,7-8,10-11,14,25H,1,5-6,9,12H2,2H3,(H,27,28)