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

C23H16Cl3FN2O2S — CID 6165946

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

(5Z)-3-[(2-chloro-4-fluorophenyl)methyl]-5-[[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 6165946) has the molecular formula C23H16Cl3FN2O2S and a molecular weight of 509.82 g/mol. Its IUPAC name is (5Z)-3-[(2-chloro-4-fluorophenyl)methyl]-5-[[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-3-[(2-chloro-4-fluorophenyl)methyl]-5-[[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 6165946
• Molecular Formula: C23H16Cl3FN2O2S
• Molecular Weight: 509.82 g/mol
• Exact Mass: 508.00
• IUPAC Name: (5Z)-3-[(2-chloro-4-fluorophenyl)methyl]-5-[[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: Cc1cc(/C=C2\SC(=O)N(Cc3ccc(F)cc3Cl)C2=O)c(C)n1-c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C23H16Cl3FN2O2S/c1-12-7-15(13(2)29(12)17-5-6-18(24)20(26)10-17)8-21-22(30)28(23(31)32-21)11-14-3-4-16(27)9-19(14)25/h3-10H,11H2,1-2H3/b21-8-
• InChIKey: XPXBDJVHJHKEFN-WNFQYIGGSA-N
• XLogP: 7.43
• TPSA: 42.31 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.82
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'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-4-fluorophenyl)methyl]-5-[[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-3-[(2-chloro-4-fluorophenyl)methyl]-5-[[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 6165946) is (5Z)-3-[(2-chloro-4-fluorophenyl)methyl]-5-[[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5Z)-3-[(2-chloro-4-fluorophenyl)methyl]-5-[[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione is Cc1cc(/C=C2\SC(=O)N(Cc3ccc(F)cc3Cl)C2=O)c(C)n1-c1ccc(Cl)c(Cl)c1.

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

The InChIKey is XPXBDJVHJHKEFN-WNFQYIGGSA-N. The full InChI is InChI=1S/C23H16Cl3FN2O2S/c1-12-7-15(13(2)29(12)17-5-6-18(24)20(26)10-17)8-21-22(30)28(23(31)32-21)11-14-3-4-16(27)9-19(14)25/h3-10H,11H2,1-2H3/b21-8-.

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

(5Z)-3-[(2-chloro-4-fluorophenyl)methyl]-5-[[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 509.82 g/mol, XLogP of 7.43, 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-4-fluorophenyl)methyl]-5-[[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 6165946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).