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

C22H13FN2O3S — CID 3835134

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

4-[5-[[3-[(2-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzonitrile (PubChem CID 3835134) has the molecular formula C22H13FN2O3S and a molecular weight of 404.42 g/mol. Its IUPAC name is 4-[5-[[3-[(2-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[5-[[3-[(2-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzonitrile
• PubChem CID: 3835134
• Molecular Formula: C22H13FN2O3S
• Molecular Weight: 404.42 g/mol
• Exact Mass: 404.06
• IUPAC Name: 4-[5-[[3-[(2-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzonitrile
• SMILES: N#Cc1ccc(-c2ccc(C=C3SC(=O)N(Cc4ccccc4F)C3=O)o2)cc1
• InChI: InChI=1S/C22H13FN2O3S/c23-18-4-2-1-3-16(18)13-25-21(26)20(29-22(25)27)11-17-9-10-19(28-17)15-7-5-14(12-24)6-8-15/h1-11H,13H2
• InChIKey: PALUMFVISRAGBH-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 4-[5-[[3-[(2-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzonitrile?

The IUPAC name of 4-[5-[[3-[(2-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzonitrile (CID 3835134) is 4-[5-[[3-[(2-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzonitrile.

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

The canonical SMILES for 4-[5-[[3-[(2-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzonitrile is N#Cc1ccc(-c2ccc(C=C3SC(=O)N(Cc4ccccc4F)C3=O)o2)cc1.

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

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

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

4-[5-[[3-[(2-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 4-[5-[[3-[(2-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzonitrile is sourced from PubChem (CID 3835134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).