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

Systemtic Name: [2-[(2-methyl-4-thiocyanato-phenyl)amino]-2-oxidanylidene-ethyl] (5S,7R)-3-chloranyladamantane-1-carboxylate Openeye Name: [2-(2-methyl-4-thiocyanato-anilino)-2-oxo-ethyl] (5S,7R)-3-chloroadamantane-1-carboxylate CAS Name: (5S,7R)-3-chloro-1-adamantanecarboxylic acid [2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] ester IUPAC Name: [2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate Traditional Name: (5S,7R)-3-chloroadamantane-1-carboxylic acid [2-keto-2-(2-methyl-4-thiocyanato-anilino)ethyl] ester Formula: C21H23ClN2O3S MolecularWeight: 418.93692

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)SC#N)NC(=O)COC(=O)C23CC4CC(C2)CC(C4)(C3)Cl

Isomeric SMILES

CC1=C(C=CC(=C1)SC#N)NC(=O)COC(=O)C23C[C@H]4C[C@@H](C2)CC(C4)(C3)Cl

InChI

InChI=1S/C21H23ClN2O3S/c1-13-4-16(28-12-23)2-3-17(13)24-18(25)10-27-19(26)20-6-14-5-15(7-20)9-21(22,8-14)11-20/h2-4,14-15H,5-11H2,1H3,(H,24,25)/t14-,15+,20?,21?