(E)-4-oxidanylidene-4-[[2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]phenyl]amino]but-2-enoic acid

Systemtic Name: (E)-4-oxidanylidene-4-[[2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]phenyl]amino]but-2-enoic acid Openeye Name: (E)-4-oxo-4-[2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]anilino]but-2-enoic acid CAS Name: (E)-4-oxo-4-[2-[(2,3,4,5,6-pentamethylphenyl)methylthio]anilino]-2-butenoic acid IUPAC Name: (E)-4-oxo-4-[2-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]anilino]but-2-enoic acid Traditional Name: (E)-4-keto-4-[2-[(2,3,4,5,6-pentamethylbenzyl)thio]anilino]but-2-enoic acid Formula: C22H25NO3S MolecularWeight: 383.5038

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=C(C(=C1C)C)CSC2=CC=CC=C2NC(=O)C=CC(=O)O)C)C

Isomeric SMILES

CC1=C(C(=C(C(=C1C)C)CSC2=CC=CC=C2NC(=O)/C=C/C(=O)O)C)C

InChI

InChI=1S/C22H25NO3S/c1-13-14(2)16(4)18(17(5)15(13)3)12-27-20-9-7-6-8-19(20)23-21(24)10-11-22(25)26/h6-11H,12H2,1-5H3,(H,23,24)(H,25,26)/b11-10+