2-[[(5E)-2,4-dioxo-5-[[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]methylidene]-1,3-thiazolidin-3-yl]methyl]benzonitrile

C23H14F3N3O2S — CID 126181300

About 2-[[(5E)-2,4-dioxo-5-[[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]methylidene]-1,3-thiazolidin-3-yl]methyl]benzonitrile

2-[[(5E)-2,4-dioxo-5-[[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]methylidene]-1,3-thiazolidin-3-yl]methyl]benzonitrile (PubChem CID 126181300) has the molecular formula C23H14F3N3O2S and a molecular weight of 453.45 g/mol. Its IUPAC name is 2-[[(5E)-2,4-dioxo-5-[[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]methylidene]-1,3-thiazolidin-3-yl]methyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[[(5E)-2,4-dioxo-5-[[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]methylidene]-1,3-thiazolidin-3-yl]methyl]benzonitrile
• PubChem CID: 126181300
• Molecular Formula: C23H14F3N3O2S
• Molecular Weight: 453.45 g/mol
• Exact Mass: 453.08
• IUPAC Name: 2-[[(5E)-2,4-dioxo-5-[[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]methylidene]-1,3-thiazolidin-3-yl]methyl]benzonitrile
• SMILES: N#Cc1ccccc1CN1C(=O)S/C(=C/c2cccn2-c2cccc(C(F)(F)F)c2)C1=O
• InChI: InChI=1S/C23H14F3N3O2S/c24-23(25,26)17-7-3-8-18(11-17)28-10-4-9-19(28)12-20-21(30)29(22(31)32-20)14-16-6-2-1-5-15(16)13-27/h1-12H,14H2/b20-12+
• InChIKey: YDRSUIOGFBLNRE-UDWIEESQSA-N
• XLogP: 5.60
• TPSA: 66.10 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.45
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	0
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 2-[[(5E)-2,4-dioxo-5-[[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]methylidene]-1,3-thiazolidin-3-yl]methyl]benzonitrile?

The IUPAC name of 2-[[(5E)-2,4-dioxo-5-[[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]methylidene]-1,3-thiazolidin-3-yl]methyl]benzonitrile (CID 126181300) is 2-[[(5E)-2,4-dioxo-5-[[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]methylidene]-1,3-thiazolidin-3-yl]methyl]benzonitrile.

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

The canonical SMILES for 2-[[(5E)-2,4-dioxo-5-[[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]methylidene]-1,3-thiazolidin-3-yl]methyl]benzonitrile is N#Cc1ccccc1CN1C(=O)S/C(=C/c2cccn2-c2cccc(C(F)(F)F)c2)C1=O.

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

The InChIKey is YDRSUIOGFBLNRE-UDWIEESQSA-N. The full InChI is InChI=1S/C23H14F3N3O2S/c24-23(25,26)17-7-3-8-18(11-17)28-10-4-9-19(28)12-20-21(30)29(22(31)32-20)14-16-6-2-1-5-15(16)13-27/h1-12H,14H2/b20-12+.

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

2-[[(5E)-2,4-dioxo-5-[[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]methylidene]-1,3-thiazolidin-3-yl]methyl]benzonitrile has a molecular weight of 453.45 g/mol, XLogP of 5.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(5E)-2,4-dioxo-5-[[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]methylidene]-1,3-thiazolidin-3-yl]methyl]benzonitrile is sourced from PubChem (CID 126181300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).