[2-[(2-methyl-4-thiocyanato-phenyl)amino]-2-oxidanylidene-ethyl] 2-[(5S,7R)-3-oxidanyl-1-adamantyl]ethanoate

Systemtic Name: [2-[(2-methyl-4-thiocyanato-phenyl)amino]-2-oxidanylidene-ethyl] 2-[(5S,7R)-3-oxidanyl-1-adamantyl]ethanoate Openeye Name: [2-(2-methyl-4-thiocyanato-anilino)-2-oxo-ethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate CAS Name: 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetic acid [2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] ester IUPAC Name: [2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetate Traditional Name: 2-[(5S,7R)-3-hydroxy-1-adamantyl]acetic acid [2-keto-2-(2-methyl-4-thiocyanato-anilino)ethyl] ester Formula: C22H26N2O4S MolecularWeight: 414.51784

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)SC#N)NC(=O)COC(=O)CC23CC4CC(C2)CC(C4)(C3)O

Isomeric SMILES

CC1=C(C=CC(=C1)SC#N)NC(=O)COC(=O)CC23C[C@H]4C[C@@H](C2)CC(C4)(C3)O

InChI

InChI=1S/C22H26N2O4S/c1-14-4-17(29-13-23)2-3-18(14)24-19(25)11-28-20(26)10-21-6-15-5-16(7-21)9-22(27,8-15)12-21/h2-4,15-16,27H,5-12H2,1H3,(H,24,25)/t15-,16+,21?,22?