2-[5-[[4-(difluoromethoxy)phenyl]methylidene]-3-(2,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile

C26H24F2N2O3S — CID 3893001

About 2-[5-[[4-(difluoromethoxy)phenyl]methylidene]-3-(2,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile

2-[5-[[4-(difluoromethoxy)phenyl]methylidene]-3-(2,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile (PubChem CID 3893001) has the molecular formula C26H24F2N2O3S and a molecular weight of 482.55 g/mol. Its IUPAC name is 2-[5-[[4-(difluoromethoxy)phenyl]methylidene]-3-(2,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile.

Molecular Properties

• Compound Name: 2-[5-[[4-(difluoromethoxy)phenyl]methylidene]-3-(2,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile
• PubChem CID: 3893001
• Molecular Formula: C26H24F2N2O3S
• Molecular Weight: 482.55 g/mol
• Exact Mass: 482.15
• IUPAC Name: 2-[5-[[4-(difluoromethoxy)phenyl]methylidene]-3-(2,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile
• SMILES: Cc1ccc(-n2c(=C(C#N)C(=O)C(C)(C)C)sc(=Cc3ccc(OC(F)F)cc3)c2=O)c(C)c1
• InChI: InChI=1S/C26H24F2N2O3S/c1-15-6-11-20(16(2)12-15)30-23(32)21(13-17-7-9-18(10-8-17)33-25(27)28)34-24(30)19(14-29)22(31)26(3,4)5/h6-13,25H,1-5H3
• InChIKey: FKBUHYACZVGYMF-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 72.09 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.55
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[4-(difluoromethoxy)phenyl]methylidene]-3-(2,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile?

The IUPAC name of 2-[5-[[4-(difluoromethoxy)phenyl]methylidene]-3-(2,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile (CID 3893001) is 2-[5-[[4-(difluoromethoxy)phenyl]methylidene]-3-(2,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile.

What is the SMILES notation for 2-[5-[[4-(difluoromethoxy)phenyl]methylidene]-3-(2,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile?

The canonical SMILES for 2-[5-[[4-(difluoromethoxy)phenyl]methylidene]-3-(2,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile is Cc1ccc(-n2c(=C(C#N)C(=O)C(C)(C)C)sc(=Cc3ccc(OC(F)F)cc3)c2=O)c(C)c1.

What is the InChIKey of 2-[5-[[4-(difluoromethoxy)phenyl]methylidene]-3-(2,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile?

The InChIKey is FKBUHYACZVGYMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F2N2O3S/c1-15-6-11-20(16(2)12-15)30-23(32)21(13-17-7-9-18(10-8-17)33-25(27)28)34-24(30)19(14-29)22(31)26(3,4)5/h6-13,25H,1-5H3.

What are the key properties of 2-[5-[[4-(difluoromethoxy)phenyl]methylidene]-3-(2,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile?

2-[5-[[4-(difluoromethoxy)phenyl]methylidene]-3-(2,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile has a molecular weight of 482.55 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[[4-(difluoromethoxy)phenyl]methylidene]-3-(2,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile is sourced from PubChem (CID 3893001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).