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

C26H28F3NO3S — CID 18672231

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

3-[[3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 18672231) has the molecular formula C26H28F3NO3S and a molecular weight of 491.58 g/mol. Its IUPAC name is 3-[[3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[[3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 18672231
• Molecular Formula: C26H28F3NO3S
• Molecular Weight: 491.58 g/mol
• Exact Mass: 491.17
• IUPAC Name: 3-[[3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazolidine-2,4-dione
• SMILES: Cc1cc2c(cc1-c1cc(CN3C(=O)CSC3=O)ccc1OC(F)(F)F)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C26H28F3NO3S/c1-15-10-19-20(25(4,5)9-8-24(19,2)3)12-17(15)18-11-16(6-7-21(18)33-26(27,28)29)13-30-22(31)14-34-23(30)32/h6-7,10-12H,8-9,13-14H2,1-5H3
• InChIKey: FDQYFIAJDWCFDA-UHFFFAOYSA-N
• XLogP: 7.11
• TPSA: 46.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.58
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[[3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 18672231) is 3-[[3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for 3-[[3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazolidine-2,4-dione is Cc1cc2c(cc1-c1cc(CN3C(=O)CSC3=O)ccc1OC(F)(F)F)C(C)(C)CCC2(C)C.

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

The InChIKey is FDQYFIAJDWCFDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3NO3S/c1-15-10-19-20(25(4,5)9-8-24(19,2)3)12-17(15)18-11-16(6-7-21(18)33-26(27,28)29)13-30-22(31)14-34-23(30)32/h6-7,10-12H,8-9,13-14H2,1-5H3.

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

3-[[3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 491.58 g/mol, XLogP of 7.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 18672231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).