(4Z)-1-(3,5-dimethylphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione

C26H25NO4S — CID 108622212

About (4Z)-1-(3,5-dimethylphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione

(4Z)-1-(3,5-dimethylphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione (PubChem CID 108622212) has the molecular formula C26H25NO4S and a molecular weight of 447.56 g/mol. Its IUPAC name is (4Z)-1-(3,5-dimethylphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-1-(3,5-dimethylphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
• PubChem CID: 108622212
• Molecular Formula: C26H25NO4S
• Molecular Weight: 447.56 g/mol
• Exact Mass: 447.15
• IUPAC Name: (4Z)-1-(3,5-dimethylphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
• SMILES: Cc1cc(C)cc(N2C(=O)C(=O)/C(=C(\O)c3cccc(OC(C)C)c3)C2c2cccs2)c1
• InChI: InChI=1S/C26H25NO4S/c1-15(2)31-20-8-5-7-18(14-20)24(28)22-23(21-9-6-10-32-21)27(26(30)25(22)29)19-12-16(3)11-17(4)13-19/h5-15,23,28H,1-4H3/b24-22-
• InChIKey: RSIJTDXXNXOMAF-GYHWCHFESA-N
• XLogP: 5.78
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.56
LogP ≤ 5	5.78
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 (4Z)-1-(3,5-dimethylphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?

The IUPAC name of (4Z)-1-(3,5-dimethylphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione (CID 108622212) is (4Z)-1-(3,5-dimethylphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-1-(3,5-dimethylphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-1-(3,5-dimethylphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione is Cc1cc(C)cc(N2C(=O)C(=O)/C(=C(\O)c3cccc(OC(C)C)c3)C2c2cccs2)c1.

What is the InChIKey of (4Z)-1-(3,5-dimethylphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?

The InChIKey is RSIJTDXXNXOMAF-GYHWCHFESA-N. The full InChI is InChI=1S/C26H25NO4S/c1-15(2)31-20-8-5-7-18(14-20)24(28)22-23(21-9-6-10-32-21)27(26(30)25(22)29)19-12-16(3)11-17(4)13-19/h5-15,23,28H,1-4H3/b24-22-.

What are the key properties of (4Z)-1-(3,5-dimethylphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?

(4Z)-1-(3,5-dimethylphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione has a molecular weight of 447.56 g/mol, XLogP of 5.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-1-(3,5-dimethylphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108622212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).