2-[5-[[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzonitrile

C22H13FN2O3S — CID 5038804

About 2-[5-[[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzonitrile

2-[5-[[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzonitrile (PubChem CID 5038804) has the molecular formula C22H13FN2O3S and a molecular weight of 404.42 g/mol. Its IUPAC name is 2-[5-[[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-[5-[[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzonitrile
• PubChem CID: 5038804
• Molecular Formula: C22H13FN2O3S
• Molecular Weight: 404.42 g/mol
• Exact Mass: 404.06
• IUPAC Name: 2-[5-[[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzonitrile
• SMILES: N#Cc1ccccc1-c1ccc(C=C2SC(=O)N(Cc3ccc(F)cc3)C2=O)o1
• InChI: InChI=1S/C22H13FN2O3S/c23-16-7-5-14(6-8-16)13-25-21(26)20(29-22(25)27)11-17-9-10-19(28-17)18-4-2-1-3-15(18)12-24/h1-11H,13H2
• InChIKey: UFHFPYQOSRXJRK-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 74.31 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	404.42
LogP ≤ 5	5.19
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-[5-[[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzonitrile?

The IUPAC name of 2-[5-[[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzonitrile (CID 5038804) is 2-[5-[[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzonitrile.

What is the SMILES notation for 2-[5-[[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzonitrile?

The canonical SMILES for 2-[5-[[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzonitrile is N#Cc1ccccc1-c1ccc(C=C2SC(=O)N(Cc3ccc(F)cc3)C2=O)o1.

What is the InChIKey of 2-[5-[[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzonitrile?

The InChIKey is UFHFPYQOSRXJRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13FN2O3S/c23-16-7-5-14(6-8-16)13-25-21(26)20(29-22(25)27)11-17-9-10-19(28-17)18-4-2-1-3-15(18)12-24/h1-11H,13H2.

What are the key properties of 2-[5-[[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzonitrile?

2-[5-[[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzonitrile has a molecular weight of 404.42 g/mol, XLogP of 5.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzonitrile is sourced from PubChem (CID 5038804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).