N-(3-fluorophenyl)-2-[(5E)-5-[(3-nitro-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

C25H18FN3O6S — CID 126256214

About N-(3-fluorophenyl)-2-[(5E)-5-[(3-nitro-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

N-(3-fluorophenyl)-2-[(5E)-5-[(3-nitro-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 126256214) has the molecular formula C25H18FN3O6S and a molecular weight of 507.50 g/mol. Its IUPAC name is N-(3-fluorophenyl)-2-[(5E)-5-[(3-nitro-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(3-fluorophenyl)-2-[(5E)-5-[(3-nitro-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 126256214
• Molecular Formula: C25H18FN3O6S
• Molecular Weight: 507.50 g/mol
• Exact Mass: 507.09
• IUPAC Name: N-(3-fluorophenyl)-2-[(5E)-5-[(3-nitro-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• SMILES: O=C(CN1C(=O)S/C(=C/c2ccc(OCc3ccccc3)c([N+](=O)[O-])c2)C1=O)Nc1cccc(F)c1
• InChI: InChI=1S/C25H18FN3O6S/c26-18-7-4-8-19(13-18)27-23(30)14-28-24(31)22(36-25(28)32)12-17-9-10-21(20(11-17)29(33)34)35-15-16-5-2-1-3-6-16/h1-13H,14-15H2,(H,27,30)/b22-12+
• InChIKey: VVCLHHJGBFQYDY-WSDLNYQXSA-N
• XLogP: 4.99
• TPSA: 118.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.50
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-2-[(5E)-5-[(3-nitro-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The IUPAC name of N-(3-fluorophenyl)-2-[(5E)-5-[(3-nitro-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 126256214) is N-(3-fluorophenyl)-2-[(5E)-5-[(3-nitro-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

What is the SMILES notation for N-(3-fluorophenyl)-2-[(5E)-5-[(3-nitro-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The canonical SMILES for N-(3-fluorophenyl)-2-[(5E)-5-[(3-nitro-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is O=C(CN1C(=O)S/C(=C/c2ccc(OCc3ccccc3)c([N+](=O)[O-])c2)C1=O)Nc1cccc(F)c1.

What is the InChIKey of N-(3-fluorophenyl)-2-[(5E)-5-[(3-nitro-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The InChIKey is VVCLHHJGBFQYDY-WSDLNYQXSA-N. The full InChI is InChI=1S/C25H18FN3O6S/c26-18-7-4-8-19(13-18)27-23(30)14-28-24(31)22(36-25(28)32)12-17-9-10-21(20(11-17)29(33)34)35-15-16-5-2-1-3-6-16/h1-13H,14-15H2,(H,27,30)/b22-12+.

What are the key properties of N-(3-fluorophenyl)-2-[(5E)-5-[(3-nitro-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

N-(3-fluorophenyl)-2-[(5E)-5-[(3-nitro-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 507.50 g/mol, XLogP of 4.99, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-fluorophenyl)-2-[(5E)-5-[(3-nitro-4-phenylmethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 126256214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).