4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione

C24H21BrN2O3S — CID 3812857

About 4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione

4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione (PubChem CID 3812857) has the molecular formula C24H21BrN2O3S and a molecular weight of 497.41 g/mol. Its IUPAC name is 4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
• PubChem CID: 3812857
• Molecular Formula: C24H21BrN2O3S
• Molecular Weight: 497.41 g/mol
• Exact Mass: 496.05
• IUPAC Name: 4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
• SMILES: CC(C)(C)c1ccc(C2C(=C(O)c3ccc(Br)cc3)C(=O)C(=O)N2c2nccs2)cc1
• InChI: InChI=1S/C24H21BrN2O3S/c1-24(2,3)16-8-4-14(5-9-16)19-18(20(28)15-6-10-17(25)11-7-15)21(29)22(30)27(19)23-26-12-13-31-23/h4-13,19,28H,1-3H3
• InChIKey: IXKFTJRJKUVGLB-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 70.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.41
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione?

The IUPAC name of 4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione (CID 3812857) is 4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione.

What is the SMILES notation for 4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione?

The canonical SMILES for 4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione is CC(C)(C)c1ccc(C2C(=C(O)c3ccc(Br)cc3)C(=O)C(=O)N2c2nccs2)cc1.

What is the InChIKey of 4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione?

The InChIKey is IXKFTJRJKUVGLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrN2O3S/c1-24(2,3)16-8-4-14(5-9-16)19-18(20(28)15-6-10-17(25)11-7-15)21(29)22(30)27(19)23-26-12-13-31-23/h4-13,19,28H,1-3H3.

What are the key properties of 4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione?

4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione has a molecular weight of 497.41 g/mol, XLogP of 5.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 3812857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).