2-[5-[(3-bromophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyano-N-(4-fluorophenyl)acetamide

C25H15BrFN3O2S — CID 3779709

About 2-[5-[(3-bromophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyano-N-(4-fluorophenyl)acetamide

2-[5-[(3-bromophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyano-N-(4-fluorophenyl)acetamide (PubChem CID 3779709) has the molecular formula C25H15BrFN3O2S and a molecular weight of 520.38 g/mol. Its IUPAC name is 2-[5-[(3-bromophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyano-N-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[5-[(3-bromophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyano-N-(4-fluorophenyl)acetamide
• PubChem CID: 3779709
• Molecular Formula: C25H15BrFN3O2S
• Molecular Weight: 520.38 g/mol
• Exact Mass: 519.01
• IUPAC Name: 2-[5-[(3-bromophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyano-N-(4-fluorophenyl)acetamide
• SMILES: N#CC(C(=O)Nc1ccc(F)cc1)=c1sc(=Cc2cccc(Br)c2)c(=O)n1-c1ccccc1
• InChI: InChI=1S/C25H15BrFN3O2S/c26-17-6-4-5-16(13-17)14-22-24(32)30(20-7-2-1-3-8-20)25(33-22)21(15-28)23(31)29-19-11-9-18(27)10-12-19/h1-14H,(H,29,31)
• InChIKey: LUPHKYFJTBHGNO-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 74.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.38
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(3-bromophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyano-N-(4-fluorophenyl)acetamide?

The IUPAC name of 2-[5-[(3-bromophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyano-N-(4-fluorophenyl)acetamide (CID 3779709) is 2-[5-[(3-bromophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyano-N-(4-fluorophenyl)acetamide.

What is the SMILES notation for 2-[5-[(3-bromophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyano-N-(4-fluorophenyl)acetamide?

The canonical SMILES for 2-[5-[(3-bromophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyano-N-(4-fluorophenyl)acetamide is N#CC(C(=O)Nc1ccc(F)cc1)=c1sc(=Cc2cccc(Br)c2)c(=O)n1-c1ccccc1.

What is the InChIKey of 2-[5-[(3-bromophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyano-N-(4-fluorophenyl)acetamide?

The InChIKey is LUPHKYFJTBHGNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15BrFN3O2S/c26-17-6-4-5-16(13-17)14-22-24(32)30(20-7-2-1-3-8-20)25(33-22)21(15-28)23(31)29-19-11-9-18(27)10-12-19/h1-14H,(H,29,31).

What are the key properties of 2-[5-[(3-bromophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyano-N-(4-fluorophenyl)acetamide?

2-[5-[(3-bromophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyano-N-(4-fluorophenyl)acetamide has a molecular weight of 520.38 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(3-bromophenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyano-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 3779709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).