2-[(5E)-5-[(3,4-difluorophenyl)methylidene]-3-(3-ethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile

C21H13F2N3OS — CID 8863140

About 2-[(5E)-5-[(3,4-difluorophenyl)methylidene]-3-(3-ethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile

2-[(5E)-5-[(3,4-difluorophenyl)methylidene]-3-(3-ethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile (PubChem CID 8863140) has the molecular formula C21H13F2N3OS and a molecular weight of 393.42 g/mol. Its IUPAC name is 2-[(5E)-5-[(3,4-difluorophenyl)methylidene]-3-(3-ethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[(5E)-5-[(3,4-difluorophenyl)methylidene]-3-(3-ethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
• PubChem CID: 8863140
• Molecular Formula: C21H13F2N3OS
• Molecular Weight: 393.42 g/mol
• Exact Mass: 393.07
• IUPAC Name: 2-[(5E)-5-[(3,4-difluorophenyl)methylidene]-3-(3-ethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
• SMILES: CCc1cccc(-n2c(=C(C#N)C#N)s/c(=C/c3ccc(F)c(F)c3)c2=O)c1
• InChI: InChI=1S/C21H13F2N3OS/c1-2-13-4-3-5-16(8-13)26-20(27)19(28-21(26)15(11-24)12-25)10-14-6-7-17(22)18(23)9-14/h3-10H,2H2,1H3/b19-10+
• InChIKey: PGYOTLUHOIILPO-VXLYETTFSA-N
• XLogP: 2.77
• TPSA: 69.58 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.42
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-5-[(3,4-difluorophenyl)methylidene]-3-(3-ethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile?

The IUPAC name of 2-[(5E)-5-[(3,4-difluorophenyl)methylidene]-3-(3-ethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile (CID 8863140) is 2-[(5E)-5-[(3,4-difluorophenyl)methylidene]-3-(3-ethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile.

What is the SMILES notation for 2-[(5E)-5-[(3,4-difluorophenyl)methylidene]-3-(3-ethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile?

The canonical SMILES for 2-[(5E)-5-[(3,4-difluorophenyl)methylidene]-3-(3-ethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile is CCc1cccc(-n2c(=C(C#N)C#N)s/c(=C/c3ccc(F)c(F)c3)c2=O)c1.

What is the InChIKey of 2-[(5E)-5-[(3,4-difluorophenyl)methylidene]-3-(3-ethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile?

The InChIKey is PGYOTLUHOIILPO-VXLYETTFSA-N. The full InChI is InChI=1S/C21H13F2N3OS/c1-2-13-4-3-5-16(8-13)26-20(27)19(28-21(26)15(11-24)12-25)10-14-6-7-17(22)18(23)9-14/h3-10H,2H2,1H3/b19-10+.

What are the key properties of 2-[(5E)-5-[(3,4-difluorophenyl)methylidene]-3-(3-ethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile?

2-[(5E)-5-[(3,4-difluorophenyl)methylidene]-3-(3-ethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile has a molecular weight of 393.42 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5E)-5-[(3,4-difluorophenyl)methylidene]-3-(3-ethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile is sourced from PubChem (CID 8863140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).