4-[(Z)-[3-[(3-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-N-[(1R)-1-phenylethyl]benzamide

C26H21FN2O3S — CID 93002144

About 4-[(Z)-[3-[(3-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-N-[(1R)-1-phenylethyl]benzamide

4-[(Z)-[3-[(3-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-N-[(1R)-1-phenylethyl]benzamide (PubChem CID 93002144) has the molecular formula C26H21FN2O3S and a molecular weight of 460.53 g/mol. Its IUPAC name is 4-[(Z)-[3-[(3-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-N-[(1R)-1-phenylethyl]benzamide.

Molecular Properties

• Compound Name: 4-[(Z)-[3-[(3-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-N-[(1R)-1-phenylethyl]benzamide
• PubChem CID: 93002144
• Molecular Formula: C26H21FN2O3S
• Molecular Weight: 460.53 g/mol
• Exact Mass: 460.13
• IUPAC Name: 4-[(Z)-[3-[(3-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-N-[(1R)-1-phenylethyl]benzamide
• SMILES: C[C@@H](NC(=O)c1ccc(/C=C2\SC(=O)N(Cc3cccc(F)c3)C2=O)cc1)c1ccccc1
• InChI: InChI=1S/C26H21FN2O3S/c1-17(20-7-3-2-4-8-20)28-24(30)21-12-10-18(11-13-21)15-23-25(31)29(26(32)33-23)16-19-6-5-9-22(27)14-19/h2-15,17H,16H2,1H3,(H,28,30)/b23-15-/t17-/m1/s1
• InChIKey: UVPYTYAOMZOTAU-XMSCMFJESA-N
• XLogP: 5.55
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.53
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-[(Z)-[3-[(3-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-N-[(1R)-1-phenylethyl]benzamide?

The IUPAC name of 4-[(Z)-[3-[(3-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-N-[(1R)-1-phenylethyl]benzamide (CID 93002144) is 4-[(Z)-[3-[(3-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-N-[(1R)-1-phenylethyl]benzamide.

What is the SMILES notation for 4-[(Z)-[3-[(3-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-N-[(1R)-1-phenylethyl]benzamide?

The canonical SMILES for 4-[(Z)-[3-[(3-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-N-[(1R)-1-phenylethyl]benzamide is C[C@@H](NC(=O)c1ccc(/C=C2\SC(=O)N(Cc3cccc(F)c3)C2=O)cc1)c1ccccc1.

What is the InChIKey of 4-[(Z)-[3-[(3-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-N-[(1R)-1-phenylethyl]benzamide?

The InChIKey is UVPYTYAOMZOTAU-XMSCMFJESA-N. The full InChI is InChI=1S/C26H21FN2O3S/c1-17(20-7-3-2-4-8-20)28-24(30)21-12-10-18(11-13-21)15-23-25(31)29(26(32)33-23)16-19-6-5-9-22(27)14-19/h2-15,17H,16H2,1H3,(H,28,30)/b23-15-/t17-/m1/s1.

What are the key properties of 4-[(Z)-[3-[(3-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-N-[(1R)-1-phenylethyl]benzamide?

4-[(Z)-[3-[(3-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-N-[(1R)-1-phenylethyl]benzamide has a molecular weight of 460.53 g/mol, XLogP of 5.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(Z)-[3-[(3-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-N-[(1R)-1-phenylethyl]benzamide is sourced from PubChem (CID 93002144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).