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

C31H31N3O2S — CID 21376951

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

(5E)-5-[[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione (PubChem CID 21376951) has the molecular formula C31H31N3O2S and a molecular weight of 509.68 g/mol. Its IUPAC name is (5E)-5-[[1-[4-(diethylamino)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-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione
• PubChem CID: 21376951
• Molecular Formula: C31H31N3O2S
• Molecular Weight: 509.68 g/mol
• Exact Mass: 509.21
• IUPAC Name: (5E)-5-[[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione
• SMILES: CCN(CC)c1ccc(-n2c(C)cc(/C=C3/SC(=O)N(Cc4cccc5ccccc45)C3=O)c2C)cc1
• InChI: InChI=1S/C31H31N3O2S/c1-5-32(6-2)26-14-16-27(17-15-26)34-21(3)18-25(22(34)4)19-29-30(35)33(31(36)37-29)20-24-12-9-11-23-10-7-8-13-28(23)24/h7-19H,5-6,20H2,1-4H3/b29-19+
• InChIKey: WIQJWDYEHDUJPM-VUTHCHCSSA-N
• XLogP: 7.33
• TPSA: 45.55 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.68
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-(diethylamino)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-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione (CID 21376951) is (5E)-5-[[1-[4-(diethylamino)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-(diethylamino)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-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione is CCN(CC)c1ccc(-n2c(C)cc(/C=C3/SC(=O)N(Cc4cccc5ccccc45)C3=O)c2C)cc1.

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

The InChIKey is WIQJWDYEHDUJPM-VUTHCHCSSA-N. The full InChI is InChI=1S/C31H31N3O2S/c1-5-32(6-2)26-14-16-27(17-15-26)34-21(3)18-25(22(34)4)19-29-30(35)33(31(36)37-29)20-24-12-9-11-23-10-7-8-13-28(23)24/h7-19H,5-6,20H2,1-4H3/b29-19+.

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

(5E)-5-[[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 509.68 g/mol, XLogP of 7.33, 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-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 21376951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).