(5Z)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(5-methyl-1-phenylpyrrol-2-yl)methylidene]-1,3-thiazolidine-2,4-dione

C22H16ClFN2O2S — CID 50856176

About (5Z)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(5-methyl-1-phenylpyrrol-2-yl)methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(5-methyl-1-phenylpyrrol-2-yl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 50856176) has the molecular formula C22H16ClFN2O2S and a molecular weight of 426.90 g/mol. Its IUPAC name is (5Z)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(5-methyl-1-phenylpyrrol-2-yl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(5-methyl-1-phenylpyrrol-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 50856176
• Molecular Formula: C22H16ClFN2O2S
• Molecular Weight: 426.90 g/mol
• Exact Mass: 426.06
• IUPAC Name: (5Z)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(5-methyl-1-phenylpyrrol-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: Cc1ccc(/C=C2\SC(=O)N(Cc3c(F)cccc3Cl)C2=O)n1-c1ccccc1
• InChI: InChI=1S/C22H16ClFN2O2S/c1-14-10-11-16(26(14)15-6-3-2-4-7-15)12-20-21(27)25(22(28)29-20)13-17-18(23)8-5-9-19(17)24/h2-12H,13H2,1H3/b20-12-
• InChIKey: HDXSXAJSXHKTMY-NDENLUEZSA-N
• XLogP: 5.81
• TPSA: 42.31 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.90
LogP ≤ 5	5.81
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 (5Z)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(5-methyl-1-phenylpyrrol-2-yl)methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(5-methyl-1-phenylpyrrol-2-yl)methylidene]-1,3-thiazolidine-2,4-dione (CID 50856176) is (5Z)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(5-methyl-1-phenylpyrrol-2-yl)methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5Z)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(5-methyl-1-phenylpyrrol-2-yl)methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5Z)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(5-methyl-1-phenylpyrrol-2-yl)methylidene]-1,3-thiazolidine-2,4-dione is Cc1ccc(/C=C2\SC(=O)N(Cc3c(F)cccc3Cl)C2=O)n1-c1ccccc1.

What is the InChIKey of (5Z)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(5-methyl-1-phenylpyrrol-2-yl)methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is HDXSXAJSXHKTMY-NDENLUEZSA-N. The full InChI is InChI=1S/C22H16ClFN2O2S/c1-14-10-11-16(26(14)15-6-3-2-4-7-15)12-20-21(27)25(22(28)29-20)13-17-18(23)8-5-9-19(17)24/h2-12H,13H2,1H3/b20-12-.

What are the key properties of (5Z)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(5-methyl-1-phenylpyrrol-2-yl)methylidene]-1,3-thiazolidine-2,4-dione?

(5Z)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(5-methyl-1-phenylpyrrol-2-yl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 426.90 g/mol, XLogP of 5.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(5-methyl-1-phenylpyrrol-2-yl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 50856176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).