(5E)-5-[[1-[4-[(4-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione

C34H27FN2O3S — CID 21376942

About (5E)-5-[[1-[4-[(4-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione

(5E)-5-[[1-[4-[(4-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione (PubChem CID 21376942) has the molecular formula C34H27FN2O3S and a molecular weight of 562.67 g/mol. Its IUPAC name is (5E)-5-[[1-[4-[(4-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[1-[4-[(4-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione
• PubChem CID: 21376942
• Molecular Formula: C34H27FN2O3S
• Molecular Weight: 562.67 g/mol
• Exact Mass: 562.17
• IUPAC Name: (5E)-5-[[1-[4-[(4-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione
• SMILES: Cc1cc(/C=C2/SC(=O)N(Cc3cccc4ccccc34)C2=O)c(C)n1-c1ccc(OCc2ccc(F)cc2)cc1
• InChI: InChI=1S/C34H27FN2O3S/c1-22-18-27(23(2)37(22)29-14-16-30(17-15-29)40-21-24-10-12-28(35)13-11-24)19-32-33(38)36(34(39)41-32)20-26-8-5-7-25-6-3-4-9-31(25)26/h3-19H,20-21H2,1-2H3/b32-19+
• InChIKey: WJJMDLISTUOSNR-BIZUNTBRSA-N
• XLogP: 8.20
• TPSA: 51.54 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.67
LogP ≤ 5	8.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 (5E)-5-[[1-[4-[(4-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[1-[4-[(4-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione (CID 21376942) is (5E)-5-[[1-[4-[(4-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5E)-5-[[1-[4-[(4-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5E)-5-[[1-[4-[(4-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione is Cc1cc(/C=C2/SC(=O)N(Cc3cccc4ccccc34)C2=O)c(C)n1-c1ccc(OCc2ccc(F)cc2)cc1.

What is the InChIKey of (5E)-5-[[1-[4-[(4-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione?

The InChIKey is WJJMDLISTUOSNR-BIZUNTBRSA-N. The full InChI is InChI=1S/C34H27FN2O3S/c1-22-18-27(23(2)37(22)29-14-16-30(17-15-29)40-21-24-10-12-28(35)13-11-24)19-32-33(38)36(34(39)41-32)20-26-8-5-7-25-6-3-4-9-31(25)26/h3-19H,20-21H2,1-2H3/b32-19+.

What are the key properties of (5E)-5-[[1-[4-[(4-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione?

(5E)-5-[[1-[4-[(4-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 562.67 g/mol, XLogP of 8.20, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[1-[4-[(4-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 21376942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).