4-[[[3-(1-adamantyl)-4-methoxy-phenyl]-methylsulfanyl-methylidene]amino]benzoic acid

Systemtic Name: 4-[[[3-(1-adamantyl)-4-methoxy-phenyl]-methylsulfanyl-methylidene]amino]benzoic acid Openeye Name: 4-[[[3-(1-adamantyl)-4-methoxy-phenyl]-methylsulfanyl-methylene]amino]benzoic acid CAS Name: 4-[[[3-(1-adamantyl)-4-methoxyphenyl]-(methylthio)methylidene]amino]benzoic acid IUPAC Name: 4-[[[3-(1-adamantyl)-4-methoxyphenyl]-methylsulfanylmethylidene]amino]benzoic acid Traditional Name: 4-[[[3-(1-adamantyl)-4-methoxy-phenyl]-(methylthio)methylene]amino]benzoic acid Formula: C26H29NO3S MolecularWeight: 435.57836

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)C(=NC2=CC=C(C=C2)C(=O)O)SC)C34CC5CC(C3)CC(C5)C4

Isomeric SMILES

COC1=C(C=C(C=C1)C(=NC2=CC=C(C=C2)C(=O)O)SC)C34CC5CC(C3)CC(C5)C4

InChI

InChI=1S/C26H29NO3S/c1-30-23-8-5-20(24(31-2)27-21-6-3-19(4-7-21)25(28)29)12-22(23)26-13-16-9-17(14-26)11-18(10-16)15-26/h3-8,12,16-18H,9-11,13-15H2,1-2H3,(H,28,29)