5-(4-tert-butylphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione

C25H24N2O4S — CID 3367724

About 5-(4-tert-butylphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione

5-(4-tert-butylphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione (PubChem CID 3367724) has the molecular formula C25H24N2O4S and a molecular weight of 448.54 g/mol. Its IUPAC name is 5-(4-tert-butylphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 5-(4-tert-butylphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
• PubChem CID: 3367724
• Molecular Formula: C25H24N2O4S
• Molecular Weight: 448.54 g/mol
• Exact Mass: 448.15
• IUPAC Name: 5-(4-tert-butylphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
• SMILES: COc1cccc(C(O)=C2C(=O)C(=O)N(c3nccs3)C2c2ccc(C(C)(C)C)cc2)c1
• InChI: InChI=1S/C25H24N2O4S/c1-25(2,3)17-10-8-15(9-11-17)20-19(21(28)16-6-5-7-18(14-16)31-4)22(29)23(30)27(20)24-26-12-13-32-24/h5-14,20,28H,1-4H3
• InChIKey: TTYUFJBOTXZIOB-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.54
LogP ≤ 5	5.08
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 5-(4-tert-butylphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione?

The IUPAC name of 5-(4-tert-butylphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione (CID 3367724) is 5-(4-tert-butylphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione.

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

The canonical SMILES for 5-(4-tert-butylphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione is COc1cccc(C(O)=C2C(=O)C(=O)N(c3nccs3)C2c2ccc(C(C)(C)C)cc2)c1.

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

The InChIKey is TTYUFJBOTXZIOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O4S/c1-25(2,3)17-10-8-15(9-11-17)20-19(21(28)16-6-5-7-18(14-16)31-4)22(29)23(30)27(20)24-26-12-13-32-24/h5-14,20,28H,1-4H3.

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

5-(4-tert-butylphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione has a molecular weight of 448.54 g/mol, XLogP of 5.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-tert-butylphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 3367724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).