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

C27H28N2O4S — CID 3374958

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

5-(4-tert-butylphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione (PubChem CID 3374958) has the molecular formula C27H28N2O4S and a molecular weight of 476.60 g/mol. Its IUPAC name is 5-(4-tert-butylphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 5-(4-tert-butylphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
• PubChem CID: 3374958
• Molecular Formula: C27H28N2O4S
• Molecular Weight: 476.60 g/mol
• Exact Mass: 476.18
• IUPAC Name: 5-(4-tert-butylphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
• SMILES: CCCOc1cccc(C(O)=C2C(=O)C(=O)N(c3nccs3)C2c2ccc(C(C)(C)C)cc2)c1
• InChI: InChI=1S/C27H28N2O4S/c1-5-14-33-20-8-6-7-18(16-20)23(30)21-22(17-9-11-19(12-10-17)27(2,3)4)29(25(32)24(21)31)26-28-13-15-34-26/h6-13,15-16,22,30H,5,14H2,1-4H3
• InChIKey: ZIWKBSXYTZUAQX-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.60
LogP ≤ 5	5.86
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-propoxyphenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione?

The IUPAC name of 5-(4-tert-butylphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione (CID 3374958) is 5-(4-tert-butylphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione.

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

The canonical SMILES for 5-(4-tert-butylphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione is CCCOc1cccc(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-propoxyphenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione?

The InChIKey is ZIWKBSXYTZUAQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O4S/c1-5-14-33-20-8-6-7-18(16-20)23(30)21-22(17-9-11-19(12-10-17)27(2,3)4)29(25(32)24(21)31)26-28-13-15-34-26/h6-13,15-16,22,30H,5,14H2,1-4H3.

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

5-(4-tert-butylphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione has a molecular weight of 476.60 g/mol, XLogP of 5.86, 6 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-propoxyphenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 3374958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).