(5Z)-5-[[3-phenyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C24H16F3NO3S — CID 45482857

About (5Z)-5-[[3-phenyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-5-[[3-phenyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 45482857) has the molecular formula C24H16F3NO3S and a molecular weight of 455.46 g/mol. Its IUPAC name is (5Z)-5-[[3-phenyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[3-phenyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 45482857
• Molecular Formula: C24H16F3NO3S
• Molecular Weight: 455.46 g/mol
• Exact Mass: 455.08
• IUPAC Name: (5Z)-5-[[3-phenyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: O=C1NC(=O)/C(=C/c2ccc(OCc3ccc(C(F)(F)F)cc3)c(-c3ccccc3)c2)S1
• InChI: InChI=1S/C24H16F3NO3S/c25-24(26,27)18-9-6-15(7-10-18)14-31-20-11-8-16(13-21-22(29)28-23(30)32-21)12-19(20)17-4-2-1-3-5-17/h1-13H,14H2,(H,28,29,30)/b21-13-
• InChIKey: WRYBFDMNVXHTMO-BKUYFWCQSA-N
• XLogP: 6.28
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.46
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 (5Z)-5-[[3-phenyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-5-[[3-phenyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 45482857) is (5Z)-5-[[3-phenyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5Z)-5-[[3-phenyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5Z)-5-[[3-phenyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)/C(=C/c2ccc(OCc3ccc(C(F)(F)F)cc3)c(-c3ccccc3)c2)S1.

What is the InChIKey of (5Z)-5-[[3-phenyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is WRYBFDMNVXHTMO-BKUYFWCQSA-N. The full InChI is InChI=1S/C24H16F3NO3S/c25-24(26,27)18-9-6-15(7-10-18)14-31-20-11-8-16(13-21-22(29)28-23(30)32-21)12-19(20)17-4-2-1-3-5-17/h1-13H,14H2,(H,28,29,30)/b21-13-.

What are the key properties of (5Z)-5-[[3-phenyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

(5Z)-5-[[3-phenyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 455.46 g/mol, XLogP of 6.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[3-phenyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 45482857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).