5-[[3-methyl-4-[5,5,8,8-tetramethyl-3-(trifluoromethyl)-6,7-dihydronaphthalen-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C26H26F3NO2S — CID 85051232

About 5-[[3-methyl-4-[5,5,8,8-tetramethyl-3-(trifluoromethyl)-6,7-dihydronaphthalen-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

5-[[3-methyl-4-[5,5,8,8-tetramethyl-3-(trifluoromethyl)-6,7-dihydronaphthalen-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 85051232) has the molecular formula C26H26F3NO2S and a molecular weight of 473.56 g/mol. Its IUPAC name is 5-[[3-methyl-4-[5,5,8,8-tetramethyl-3-(trifluoromethyl)-6,7-dihydronaphthalen-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[[3-methyl-4-[5,5,8,8-tetramethyl-3-(trifluoromethyl)-6,7-dihydronaphthalen-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 85051232
• Molecular Formula: C26H26F3NO2S
• Molecular Weight: 473.56 g/mol
• Exact Mass: 473.16
• IUPAC Name: 5-[[3-methyl-4-[5,5,8,8-tetramethyl-3-(trifluoromethyl)-6,7-dihydronaphthalen-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: Cc1cc(C=C2SC(=O)NC2=O)ccc1-c1cc2c(cc1C(F)(F)F)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C26H26F3NO2S/c1-14-10-15(11-21-22(31)30-23(32)33-21)6-7-16(14)17-12-19-20(13-18(17)26(27,28)29)25(4,5)9-8-24(19,2)3/h6-7,10-13H,8-9H2,1-5H3,(H,30,31,32)
• InChIKey: JDCALWWWEFVPTJ-UHFFFAOYSA-N
• XLogP: 7.35
• TPSA: 46.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.56
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[3-methyl-4-[5,5,8,8-tetramethyl-3-(trifluoromethyl)-6,7-dihydronaphthalen-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of 5-[[3-methyl-4-[5,5,8,8-tetramethyl-3-(trifluoromethyl)-6,7-dihydronaphthalen-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 85051232) is 5-[[3-methyl-4-[5,5,8,8-tetramethyl-3-(trifluoromethyl)-6,7-dihydronaphthalen-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for 5-[[3-methyl-4-[5,5,8,8-tetramethyl-3-(trifluoromethyl)-6,7-dihydronaphthalen-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for 5-[[3-methyl-4-[5,5,8,8-tetramethyl-3-(trifluoromethyl)-6,7-dihydronaphthalen-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is Cc1cc(C=C2SC(=O)NC2=O)ccc1-c1cc2c(cc1C(F)(F)F)C(C)(C)CCC2(C)C.

What is the InChIKey of 5-[[3-methyl-4-[5,5,8,8-tetramethyl-3-(trifluoromethyl)-6,7-dihydronaphthalen-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is JDCALWWWEFVPTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3NO2S/c1-14-10-15(11-21-22(31)30-23(32)33-21)6-7-16(14)17-12-19-20(13-18(17)26(27,28)29)25(4,5)9-8-24(19,2)3/h6-7,10-13H,8-9H2,1-5H3,(H,30,31,32).

What are the key properties of 5-[[3-methyl-4-[5,5,8,8-tetramethyl-3-(trifluoromethyl)-6,7-dihydronaphthalen-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

5-[[3-methyl-4-[5,5,8,8-tetramethyl-3-(trifluoromethyl)-6,7-dihydronaphthalen-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 473.56 g/mol, XLogP of 7.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-methyl-4-[5,5,8,8-tetramethyl-3-(trifluoromethyl)-6,7-dihydronaphthalen-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 85051232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).