4-[(4-chlorophenyl)-hydroxymethylidene]-1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione

C23H19ClN2O4S — CID 2926132

About 4-[(4-chlorophenyl)-hydroxymethylidene]-1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione

4-[(4-chlorophenyl)-hydroxymethylidene]-1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 2926132) has the molecular formula C23H19ClN2O4S and a molecular weight of 454.94 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)-hydroxymethylidene]-1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 4-[(4-chlorophenyl)-hydroxymethylidene]-1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 2926132
• Molecular Formula: C23H19ClN2O4S
• Molecular Weight: 454.94 g/mol
• Exact Mass: 454.08
• IUPAC Name: 4-[(4-chlorophenyl)-hydroxymethylidene]-1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
• SMILES: COc1ccccc1C1C(=C(O)c2ccc(Cl)cc2)C(=O)C(=O)N1c1nc(C)c(C)s1
• InChI: InChI=1S/C23H19ClN2O4S/c1-12-13(2)31-23(25-12)26-19(16-6-4-5-7-17(16)30-3)18(21(28)22(26)29)20(27)14-8-10-15(24)11-9-14/h4-11,19,27H,1-3H3
• InChIKey: PHXZBIYZJOWGCX-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.94
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-chlorophenyl)-hydroxymethylidene]-1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of 4-[(4-chlorophenyl)-hydroxymethylidene]-1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione (CID 2926132) is 4-[(4-chlorophenyl)-hydroxymethylidene]-1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for 4-[(4-chlorophenyl)-hydroxymethylidene]-1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for 4-[(4-chlorophenyl)-hydroxymethylidene]-1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione is COc1ccccc1C1C(=C(O)c2ccc(Cl)cc2)C(=O)C(=O)N1c1nc(C)c(C)s1.

What is the InChIKey of 4-[(4-chlorophenyl)-hydroxymethylidene]-1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is PHXZBIYZJOWGCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2O4S/c1-12-13(2)31-23(25-12)26-19(16-6-4-5-7-17(16)30-3)18(21(28)22(26)29)20(27)14-8-10-15(24)11-9-14/h4-11,19,27H,1-3H3.

What are the key properties of 4-[(4-chlorophenyl)-hydroxymethylidene]-1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione?

4-[(4-chlorophenyl)-hydroxymethylidene]-1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 454.94 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-chlorophenyl)-hydroxymethylidene]-1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 2926132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).