(5E)-5-[[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione

C27H19ClN2O2S — CID 96882231

About (5E)-5-[[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione

(5E)-5-[[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione (PubChem CID 96882231) has the molecular formula C27H19ClN2O2S and a molecular weight of 470.98 g/mol. Its IUPAC name is (5E)-5-[[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione
• PubChem CID: 96882231
• Molecular Formula: C27H19ClN2O2S
• Molecular Weight: 470.98 g/mol
• Exact Mass: 470.09
• IUPAC Name: (5E)-5-[[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione
• SMILES: CN1C(=O)S/C(=C/c2cc(-c3ccccc3)n(-c3ccc(Cl)cc3)c2-c2ccccc2)C1=O
• InChI: InChI=1S/C27H19ClN2O2S/c1-29-26(31)24(33-27(29)32)17-20-16-23(18-8-4-2-5-9-18)30(22-14-12-21(28)13-15-22)25(20)19-10-6-3-7-11-19/h2-17H,1H3/b24-17+
• InChIKey: HRTSWOZMKHOCJR-JJIBRWJFSA-N
• XLogP: 7.13
• TPSA: 42.31 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.98
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione (CID 96882231) is (5E)-5-[[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5E)-5-[[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5E)-5-[[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione is CN1C(=O)S/C(=C/c2cc(-c3ccccc3)n(-c3ccc(Cl)cc3)c2-c2ccccc2)C1=O.

What is the InChIKey of (5E)-5-[[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione?

The InChIKey is HRTSWOZMKHOCJR-JJIBRWJFSA-N. The full InChI is InChI=1S/C27H19ClN2O2S/c1-29-26(31)24(33-27(29)32)17-20-16-23(18-8-4-2-5-9-18)30(22-14-12-21(28)13-15-22)25(20)19-10-6-3-7-11-19/h2-17H,1H3/b24-17+.

What are the key properties of (5E)-5-[[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione?

(5E)-5-[[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione has a molecular weight of 470.98 g/mol, XLogP of 7.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[1-(4-chlorophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-3-methyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 96882231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).