(2E)-2-[(5E)-5-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(2,4-difluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile

C29H24BrF2N3O2S — CID 2377442

About (2E)-2-[(5E)-5-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(2,4-difluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile

(2E)-2-[(5E)-5-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(2,4-difluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile (PubChem CID 2377442) has the molecular formula C29H24BrF2N3O2S and a molecular weight of 596.50 g/mol. Its IUPAC name is (2E)-2-[(5E)-5-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(2,4-difluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile.

Molecular Properties

• Compound Name: (2E)-2-[(5E)-5-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(2,4-difluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile
• PubChem CID: 2377442
• Molecular Formula: C29H24BrF2N3O2S
• Molecular Weight: 596.50 g/mol
• Exact Mass: 595.07
• IUPAC Name: (2E)-2-[(5E)-5-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(2,4-difluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile
• SMILES: Cc1cc(/C=c2/s/c(=C(\C#N)C(=O)C(C)(C)C)n(-c3ccc(F)cc3F)c2=O)c(C)n1-c1ccc(Br)cc1
• InChI: InChI=1S/C29H24BrF2N3O2S/c1-16-12-18(17(2)34(16)21-9-6-19(30)7-10-21)13-25-27(37)35(24-11-8-20(31)14-23(24)32)28(38-25)22(15-33)26(36)29(3,4)5/h6-14H,1-5H3/b25-13+,28-22+
• InChIKey: HVYJPUNRZPMKLG-RBVPXQOSSA-N
• XLogP: 5.47
• TPSA: 67.79 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.50
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2E)-2-[(5E)-5-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(2,4-difluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile (CID 2377442) is (2E)-2-[(5E)-5-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(2,4-difluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile.

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

The canonical SMILES for (2E)-2-[(5E)-5-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(2,4-difluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile is Cc1cc(/C=c2/s/c(=C(\C#N)C(=O)C(C)(C)C)n(-c3ccc(F)cc3F)c2=O)c(C)n1-c1ccc(Br)cc1.

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

The InChIKey is HVYJPUNRZPMKLG-RBVPXQOSSA-N. The full InChI is InChI=1S/C29H24BrF2N3O2S/c1-16-12-18(17(2)34(16)21-9-6-19(30)7-10-21)13-25-27(37)35(24-11-8-20(31)14-23(24)32)28(38-25)22(15-33)26(36)29(3,4)5/h6-14H,1-5H3/b25-13+,28-22+.

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

(2E)-2-[(5E)-5-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(2,4-difluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile has a molecular weight of 596.50 g/mol, XLogP of 5.47, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(5E)-5-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(2,4-difluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile is sourced from PubChem (CID 2377442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).