(5E)-5-[[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one

C23H18F3N3OS — CID 137121102

About (5E)-5-[[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one

(5E)-5-[[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one (PubChem CID 137121102) has the molecular formula C23H18F3N3OS and a molecular weight of 441.48 g/mol. Its IUPAC name is (5E)-5-[[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
• PubChem CID: 137121102
• Molecular Formula: C23H18F3N3OS
• Molecular Weight: 441.48 g/mol
• Exact Mass: 441.11
• IUPAC Name: (5E)-5-[[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
• SMILES: Cc1cc(/C=C2/S/C(=N\c3ccccc3)NC2=O)c(C)n1-c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C23H18F3N3OS/c1-14-11-16(15(2)29(14)19-10-6-7-17(13-19)23(24,25)26)12-20-21(30)28-22(31-20)27-18-8-4-3-5-9-18/h3-13H,1-2H3,(H,27,28,30)/b20-12+
• InChIKey: QWTKLODKOZKYOK-UDWIEESQSA-N
• XLogP: 6.00
• TPSA: 46.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.48
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one (CID 137121102) is (5E)-5-[[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-5-[[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-5-[[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one is Cc1cc(/C=C2/S/C(=N\c3ccccc3)NC2=O)c(C)n1-c1cccc(C(F)(F)F)c1.

What is the InChIKey of (5E)-5-[[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one?

The InChIKey is QWTKLODKOZKYOK-UDWIEESQSA-N. The full InChI is InChI=1S/C23H18F3N3OS/c1-14-11-16(15(2)29(14)19-10-6-7-17(13-19)23(24,25)26)12-20-21(30)28-22(31-20)27-18-8-4-3-5-9-18/h3-13H,1-2H3,(H,27,28,30)/b20-12+.

What are the key properties of (5E)-5-[[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one?

(5E)-5-[[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one has a molecular weight of 441.48 g/mol, XLogP of 6.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 137121102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).