(2Z)-2-[(5E)-5-[(4-bromophenyl)methylidene]-4-oxo-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile

C24H18BrF3N2O2S — CID 2472943

About (2Z)-2-[(5E)-5-[(4-bromophenyl)methylidene]-4-oxo-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile

(2Z)-2-[(5E)-5-[(4-bromophenyl)methylidene]-4-oxo-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile (PubChem CID 2472943) has the molecular formula C24H18BrF3N2O2S and a molecular weight of 535.39 g/mol. Its IUPAC name is (2Z)-2-[(5E)-5-[(4-bromophenyl)methylidene]-4-oxo-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile.

Molecular Properties

• Compound Name: (2Z)-2-[(5E)-5-[(4-bromophenyl)methylidene]-4-oxo-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile
• PubChem CID: 2472943
• Molecular Formula: C24H18BrF3N2O2S
• Molecular Weight: 535.39 g/mol
• Exact Mass: 534.02
• IUPAC Name: (2Z)-2-[(5E)-5-[(4-bromophenyl)methylidene]-4-oxo-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile
• SMILES: CC(C)(C)C(=O)/C(C#N)=c1\s/c(=C/c2ccc(Br)cc2)c(=O)n1-c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C24H18BrF3N2O2S/c1-23(2,3)20(31)18(13-29)22-30(17-6-4-5-15(12-17)24(26,27)28)21(32)19(33-22)11-14-7-9-16(25)10-8-14/h4-12H,1-3H3/b19-11+,22-18-
• InChIKey: OLTIEGVNPNPAAF-WLHNJUFHSA-N
• XLogP: 4.80
• TPSA: 62.86 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.39
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2Z)-2-[(5E)-5-[(4-bromophenyl)methylidene]-4-oxo-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile (CID 2472943) is (2Z)-2-[(5E)-5-[(4-bromophenyl)methylidene]-4-oxo-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile.

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

The canonical SMILES for (2Z)-2-[(5E)-5-[(4-bromophenyl)methylidene]-4-oxo-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile is CC(C)(C)C(=O)/C(C#N)=c1\s/c(=C/c2ccc(Br)cc2)c(=O)n1-c1cccc(C(F)(F)F)c1.

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

The InChIKey is OLTIEGVNPNPAAF-WLHNJUFHSA-N. The full InChI is InChI=1S/C24H18BrF3N2O2S/c1-23(2,3)20(31)18(13-29)22-30(17-6-4-5-15(12-17)24(26,27)28)21(32)19(33-22)11-14-7-9-16(25)10-8-14/h4-12H,1-3H3/b19-11+,22-18-.

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

(2Z)-2-[(5E)-5-[(4-bromophenyl)methylidene]-4-oxo-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile has a molecular weight of 535.39 g/mol, XLogP of 4.80, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[(5E)-5-[(4-bromophenyl)methylidene]-4-oxo-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile is sourced from PubChem (CID 2472943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).