(4Z)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2,3-dimethylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione

C25H21Cl2NO5S — CID 108622884

About (4Z)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2,3-dimethylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione

(4Z)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2,3-dimethylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione (PubChem CID 108622884) has the molecular formula C25H21Cl2NO5S and a molecular weight of 518.42 g/mol. Its IUPAC name is (4Z)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2,3-dimethylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2,3-dimethylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
• PubChem CID: 108622884
• Molecular Formula: C25H21Cl2NO5S
• Molecular Weight: 518.42 g/mol
• Exact Mass: 517.05
• IUPAC Name: (4Z)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2,3-dimethylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
• SMILES: COc1c(Cl)cc(/C(O)=C2/C(=O)C(=O)N(c3cccc(C)c3C)C2c2cccs2)c(OC)c1Cl
• InChI: InChI=1S/C25H21Cl2NO5S/c1-12-7-5-8-16(13(12)2)28-20(17-9-6-10-34-17)18(22(30)25(28)31)21(29)14-11-15(26)24(33-4)19(27)23(14)32-3/h5-11,20,29H,1-4H3/b21-18-
• InChIKey: ZLBFYSCHZAZPHS-UZYVYHOESA-N
• XLogP: 6.32
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.42
LogP ≤ 5	6.32
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 (4Z)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2,3-dimethylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2,3-dimethylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione (CID 108622884) is (4Z)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2,3-dimethylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2,3-dimethylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2,3-dimethylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione is COc1c(Cl)cc(/C(O)=C2/C(=O)C(=O)N(c3cccc(C)c3C)C2c2cccs2)c(OC)c1Cl.

What is the InChIKey of (4Z)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2,3-dimethylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?

The InChIKey is ZLBFYSCHZAZPHS-UZYVYHOESA-N. The full InChI is InChI=1S/C25H21Cl2NO5S/c1-12-7-5-8-16(13(12)2)28-20(17-9-6-10-34-17)18(22(30)25(28)31)21(29)14-11-15(26)24(33-4)19(27)23(14)32-3/h5-11,20,29H,1-4H3/b21-18-.

What are the key properties of (4Z)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2,3-dimethylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?

(4Z)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2,3-dimethylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione has a molecular weight of 518.42 g/mol, XLogP of 6.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2,3-dimethylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108622884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).