(5E)-3-[(4-bromophenyl)methyl]-5-[[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione

C23H19BrN2O3S — CID 50857931

About (5E)-3-[(4-bromophenyl)methyl]-5-[[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione

(5E)-3-[(4-bromophenyl)methyl]-5-[[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 50857931) has the molecular formula C23H19BrN2O3S and a molecular weight of 483.39 g/mol. Its IUPAC name is (5E)-3-[(4-bromophenyl)methyl]-5-[[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-3-[(4-bromophenyl)methyl]-5-[[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 50857931
• Molecular Formula: C23H19BrN2O3S
• Molecular Weight: 483.39 g/mol
• Exact Mass: 482.03
• IUPAC Name: (5E)-3-[(4-bromophenyl)methyl]-5-[[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: COc1ccc(-n2cc(/C=C3/SC(=O)N(Cc4ccc(Br)cc4)C3=O)cc2C)cc1
• InChI: InChI=1S/C23H19BrN2O3S/c1-15-11-17(14-25(15)19-7-9-20(29-2)10-8-19)12-21-22(27)26(23(28)30-21)13-16-3-5-18(24)6-4-16/h3-12,14H,13H2,1-2H3/b21-12+
• InChIKey: QFRYNKCIIDIBGT-CIAFOILYSA-N
• XLogP: 5.79
• TPSA: 51.54 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.39
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 (5E)-3-[(4-bromophenyl)methyl]-5-[[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-3-[(4-bromophenyl)methyl]-5-[[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 50857931) is (5E)-3-[(4-bromophenyl)methyl]-5-[[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-3-[(4-bromophenyl)methyl]-5-[[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione is COc1ccc(-n2cc(/C=C3/SC(=O)N(Cc4ccc(Br)cc4)C3=O)cc2C)cc1.

What is the InChIKey of (5E)-3-[(4-bromophenyl)methyl]-5-[[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is QFRYNKCIIDIBGT-CIAFOILYSA-N. The full InChI is InChI=1S/C23H19BrN2O3S/c1-15-11-17(14-25(15)19-7-9-20(29-2)10-8-19)12-21-22(27)26(23(28)30-21)13-16-3-5-18(24)6-4-16/h3-12,14H,13H2,1-2H3/b21-12+.

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

(5E)-3-[(4-bromophenyl)methyl]-5-[[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 483.39 g/mol, XLogP of 5.79, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-[(4-bromophenyl)methyl]-5-[[1-(4-methoxyphenyl)-5-methylpyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 50857931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).