(5Z)-5-[[2-[3-(1-adamantyl)-4-[tert-butyl(dimethyl)silyl]oxyphenyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C32H39NO3SSi — CID 87899054

About (5Z)-5-[[2-[3-(1-adamantyl)-4-[tert-butyl(dimethyl)silyl]oxyphenyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-5-[[2-[3-(1-adamantyl)-4-[tert-butyl(dimethyl)silyl]oxyphenyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 87899054) has the molecular formula C32H39NO3SSi and a molecular weight of 545.82 g/mol. Its IUPAC name is (5Z)-5-[[2-[3-(1-adamantyl)-4-[tert-butyl(dimethyl)silyl]oxyphenyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[2-[3-(1-adamantyl)-4-[tert-butyl(dimethyl)silyl]oxyphenyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 87899054
• Molecular Formula: C32H39NO3SSi
• Molecular Weight: 545.82 g/mol
• Exact Mass: 545.24
• IUPAC Name: (5Z)-5-[[2-[3-(1-adamantyl)-4-[tert-butyl(dimethyl)silyl]oxyphenyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: CC(C)(C)[Si](C)(C)Oc1ccc(-c2ccccc2/C=C2\SC(=O)NC2=O)cc1C12CC3CC(CC(C3)C1)C2
• InChI: InChI=1S/C32H39NO3SSi/c1-31(2,3)38(4,5)36-27-11-10-24(15-26(27)32-17-20-12-21(18-32)14-22(13-20)19-32)25-9-7-6-8-23(25)16-28-29(34)33-30(35)37-28/h6-11,15-16,20-22H,12-14,17-19H2,1-5H3,(H,33,34,35)/b28-16-
• InChIKey: MAYXWUVMLYKKLD-NTFVMDSBSA-N
• XLogP: 8.53
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.82
LogP ≤ 5	8.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[2-[3-(1-adamantyl)-4-[tert-butyl(dimethyl)silyl]oxyphenyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-5-[[2-[3-(1-adamantyl)-4-[tert-butyl(dimethyl)silyl]oxyphenyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 87899054) is (5Z)-5-[[2-[3-(1-adamantyl)-4-[tert-butyl(dimethyl)silyl]oxyphenyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5Z)-5-[[2-[3-(1-adamantyl)-4-[tert-butyl(dimethyl)silyl]oxyphenyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5Z)-5-[[2-[3-(1-adamantyl)-4-[tert-butyl(dimethyl)silyl]oxyphenyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is CC(C)(C)[Si](C)(C)Oc1ccc(-c2ccccc2/C=C2\SC(=O)NC2=O)cc1C12CC3CC(CC(C3)C1)C2.

What is the InChIKey of (5Z)-5-[[2-[3-(1-adamantyl)-4-[tert-butyl(dimethyl)silyl]oxyphenyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is MAYXWUVMLYKKLD-NTFVMDSBSA-N. The full InChI is InChI=1S/C32H39NO3SSi/c1-31(2,3)38(4,5)36-27-11-10-24(15-26(27)32-17-20-12-21(18-32)14-22(13-20)19-32)25-9-7-6-8-23(25)16-28-29(34)33-30(35)37-28/h6-11,15-16,20-22H,12-14,17-19H2,1-5H3,(H,33,34,35)/b28-16-.

What are the key properties of (5Z)-5-[[2-[3-(1-adamantyl)-4-[tert-butyl(dimethyl)silyl]oxyphenyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

(5Z)-5-[[2-[3-(1-adamantyl)-4-[tert-butyl(dimethyl)silyl]oxyphenyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 545.82 g/mol, XLogP of 8.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[2-[3-(1-adamantyl)-4-[tert-butyl(dimethyl)silyl]oxyphenyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 87899054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).