(5E)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione

C24H22N2O2S — CID 124664934

About (5E)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione

(5E)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 124664934) has the molecular formula C24H22N2O2S and a molecular weight of 402.52 g/mol. Its IUPAC name is (5E)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 124664934
• Molecular Formula: C24H22N2O2S
• Molecular Weight: 402.52 g/mol
• Exact Mass: 402.14
• IUPAC Name: (5E)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione
• SMILES: Cc1ccc(CN2C(=O)S/C(=C/c3cc(C)n(-c4ccccc4)c3C)C2=O)cc1
• InChI: InChI=1S/C24H22N2O2S/c1-16-9-11-19(12-10-16)15-25-23(27)22(29-24(25)28)14-20-13-17(2)26(18(20)3)21-7-5-4-6-8-21/h4-14H,15H2,1-3H3/b22-14+
• InChIKey: PCOVQAZTTLKHOK-HYARGMPZSA-N
• XLogP: 5.64
• 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	402.52
LogP ≤ 5	5.64
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 (5E)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione (CID 124664934) is (5E)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione is Cc1ccc(CN2C(=O)S/C(=C/c3cc(C)n(-c4ccccc4)c3C)C2=O)cc1.

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

The InChIKey is PCOVQAZTTLKHOK-HYARGMPZSA-N. The full InChI is InChI=1S/C24H22N2O2S/c1-16-9-11-19(12-10-16)15-25-23(27)22(29-24(25)28)14-20-13-17(2)26(18(20)3)21-7-5-4-6-8-21/h4-14H,15H2,1-3H3/b22-14+.

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

(5E)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 402.52 g/mol, XLogP of 5.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 124664934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).