O-[(3R,4R)-2-oxidanylidene-3-[(2R)-1-(phenylmethyl)pyrrolidin-2-yl]oxepan-4-yl] 1H-imidazole-2-carbothioate

Systemtic Name: O-[(3R,4R)-2-oxidanylidene-3-[(2R)-1-(phenylmethyl)pyrrolidin-2-yl]oxepan-4-yl] 1H-imidazole-2-carbothioate Openeye Name: O-[(3R,4R)-3-[(2R)-1-benzylpyrrolidin-2-yl]-2-oxo-oxepan-4-yl] 1H-imidazole-2-carbothioate CAS Name: 1H-imidazole-2-carbothioic acid O-[(3R,4R)-2-oxo-3-[(2R)-1-(phenylmethyl)-2-pyrrolidinyl]-4-oxepanyl] ester IUPAC Name: O-[(3R,4R)-3-[(2R)-1-benzylpyrrolidin-2-yl]-2-oxooxepan-4-yl] 1H-imidazole-2-carbothioate Traditional Name: 1H-imidazole-2-carbothioic acid O-[(3R,4R)-3-[(2R)-1-benzylpyrrolidin-2-yl]-2-keto-oxepan-4-yl] ester Formula: C21H25N3O3S MolecularWeight: 399.5065

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Descriptors Computed from Structure

Canonical SMILES:

C1CC(N(C1)CC2=CC=CC=C2)C3C(CCCOC3=O)OC(=S)C4=NC=CN4

Isomeric SMILES

C1C[C@@H](N(C1)CC2=CC=CC=C2)[C@@H]3[C@@H](CCCOC3=O)OC(=S)C4=NC=CN4

InChI

InChI=1S/C21H25N3O3S/c25-20-18(16-8-4-12-24(16)14-15-6-2-1-3-7-15)17(9-5-13-26-20)27-21(28)19-22-10-11-23-19/h1-3,6-7,10-11,16-18H,4-5,8-9,12-14H2,(H,22,23)/t16-,17-,18-/m1/s1