5-[[3-chloro-2-[4-(4-fluorophenyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C21H16ClF4N3O2S — CID 76782366

About 5-[[3-chloro-2-[4-(4-fluorophenyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione

5-[[3-chloro-2-[4-(4-fluorophenyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 76782366) has the molecular formula C21H16ClF4N3O2S and a molecular weight of 485.89 g/mol. Its IUPAC name is 5-[[3-chloro-2-[4-(4-fluorophenyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[[3-chloro-2-[4-(4-fluorophenyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 76782366
• Molecular Formula: C21H16ClF4N3O2S
• Molecular Weight: 485.89 g/mol
• Exact Mass: 485.06
• IUPAC Name: 5-[[3-chloro-2-[4-(4-fluorophenyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: O=C1NC(=O)C(=Cc2cc(C(F)(F)F)cc(Cl)c2N2CCN(c3ccc(F)cc3)CC2)S1
• InChI: InChI=1S/C21H16ClF4N3O2S/c22-16-11-13(21(24,25)26)9-12(10-17-19(30)27-20(31)32-17)18(16)29-7-5-28(6-8-29)15-3-1-14(23)2-4-15/h1-4,9-11H,5-8H2,(H,27,30,31)
• InChIKey: QZNLFERGYQSRSW-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.89
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-chloro-2-[4-(4-fluorophenyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of 5-[[3-chloro-2-[4-(4-fluorophenyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 76782366) is 5-[[3-chloro-2-[4-(4-fluorophenyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for 5-[[3-chloro-2-[4-(4-fluorophenyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for 5-[[3-chloro-2-[4-(4-fluorophenyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)C(=Cc2cc(C(F)(F)F)cc(Cl)c2N2CCN(c3ccc(F)cc3)CC2)S1.

What is the InChIKey of 5-[[3-chloro-2-[4-(4-fluorophenyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is QZNLFERGYQSRSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF4N3O2S/c22-16-11-13(21(24,25)26)9-12(10-17-19(30)27-20(31)32-17)18(16)29-7-5-28(6-8-29)15-3-1-14(23)2-4-15/h1-4,9-11H,5-8H2,(H,27,30,31).

What are the key properties of 5-[[3-chloro-2-[4-(4-fluorophenyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

5-[[3-chloro-2-[4-(4-fluorophenyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 485.89 g/mol, XLogP of 5.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-chloro-2-[4-(4-fluorophenyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 76782366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).