3,5-bis[[2-(1-adamantyl)-2-oxidanylidene-ethyl]sulfanyl]-1,2-thiazole-4-carbonitrile

Systemtic Name: 3,5-bis[[2-(1-adamantyl)-2-oxidanylidene-ethyl]sulfanyl]-1,2-thiazole-4-carbonitrile Openeye Name: 3,5-bis[[2-(1-adamantyl)-2-oxo-ethyl]sulfanyl]isothiazole-4-carbonitrile CAS Name: 3,5-bis[[2-(1-adamantyl)-2-oxoethyl]thio]-4-isothiazolecarbonitrile IUPAC Name: 3,5-bis[[2-(1-adamantyl)-2-oxoethyl]sulfanyl]-1,2-thiazole-4-carbonitrile Traditional Name: 3,5-bis[[2-(1-adamantyl)-2-keto-ethyl]thio]isothiazole-4-carbonitrile Formula: C28H34N2O2S3 MolecularWeight: 526.77676

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Descriptors Computed from Structure

Canonical SMILES:

C1C2CC3CC1CC(C2)(C3)C(=O)CSC4=C(C(=NS4)SCC(=O)C56CC7CC(C5)CC(C7)C6)C#N

Isomeric SMILES

C1C2CC3CC1CC(C2)(C3)C(=O)CSC4=C(C(=NS4)SCC(=O)C56CC7CC(C5)CC(C7)C6)C#N

InChI

InChI=1S/C28H34N2O2S3/c29-13-22-25(33-14-23(31)27-7-16-1-17(8-27)3-18(2-16)9-27)30-35-26(22)34-15-24(32)28-10-19-4-20(11-28)6-21(5-19)12-28/h16-21H,1-12,14-15H2