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

C27H20FN3O4S — CID 3846846

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

2-cyano-2-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-(4-fluorophenyl)acetamide (PubChem CID 3846846) has the molecular formula C27H20FN3O4S and a molecular weight of 501.54 g/mol. Its IUPAC name is 2-cyano-2-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-cyano-2-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-(4-fluorophenyl)acetamide
• PubChem CID: 3846846
• Molecular Formula: C27H20FN3O4S
• Molecular Weight: 501.54 g/mol
• Exact Mass: 501.12
• IUPAC Name: 2-cyano-2-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-(4-fluorophenyl)acetamide
• SMILES: COc1ccc(C=c2sc(=C(C#N)C(=O)Nc3ccc(F)cc3)n(-c3ccccc3)c2=O)cc1OC
• InChI: InChI=1S/C27H20FN3O4S/c1-34-22-13-8-17(14-23(22)35-2)15-24-26(33)31(20-6-4-3-5-7-20)27(36-24)21(16-29)25(32)30-19-11-9-18(28)10-12-19/h3-15H,1-2H3,(H,30,32)
• InChIKey: RPPGRGJDZYKVSM-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 93.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.54
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-cyano-2-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-(4-fluorophenyl)acetamide (CID 3846846) is 2-cyano-2-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-(4-fluorophenyl)acetamide.

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

The canonical SMILES for 2-cyano-2-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-(4-fluorophenyl)acetamide is COc1ccc(C=c2sc(=C(C#N)C(=O)Nc3ccc(F)cc3)n(-c3ccccc3)c2=O)cc1OC.

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

The InChIKey is RPPGRGJDZYKVSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20FN3O4S/c1-34-22-13-8-17(14-23(22)35-2)15-24-26(33)31(20-6-4-3-5-7-20)27(36-24)21(16-29)25(32)30-19-11-9-18(28)10-12-19/h3-15H,1-2H3,(H,30,32).

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

2-cyano-2-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-(4-fluorophenyl)acetamide has a molecular weight of 501.54 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-2-[5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 3846846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).