1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione

C32H27FN2O6S — CID 4658850

About 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione

1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione (PubChem CID 4658850) has the molecular formula C32H27FN2O6S and a molecular weight of 586.64 g/mol. Its IUPAC name is 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
• PubChem CID: 4658850
• Molecular Formula: C32H27FN2O6S
• Molecular Weight: 586.64 g/mol
• Exact Mass: 586.16
• IUPAC Name: 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
• SMILES: CCOc1cc(C2C(=C(O)c3ccc(F)cc3)C(=O)C(=O)N2c2nc(C)c(C(C)=O)s2)ccc1OCc1ccccc1
• InChI: InChI=1S/C32H27FN2O6S/c1-4-40-25-16-22(12-15-24(25)41-17-20-8-6-5-7-9-20)27-26(28(37)21-10-13-23(33)14-11-21)29(38)31(39)35(27)32-34-18(2)30(42-32)19(3)36/h5-16,27,37H,4,17H2,1-3H3
• InChIKey: UWMYCFVUGZPQEP-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 106.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.64
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?

The IUPAC name of 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione (CID 4658850) is 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione.

What is the SMILES notation for 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?

The canonical SMILES for 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione is CCOc1cc(C2C(=C(O)c3ccc(F)cc3)C(=O)C(=O)N2c2nc(C)c(C(C)=O)s2)ccc1OCc1ccccc1.

What is the InChIKey of 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?

The InChIKey is UWMYCFVUGZPQEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27FN2O6S/c1-4-40-25-16-22(12-15-24(25)41-17-20-8-6-5-7-9-20)27-26(28(37)21-10-13-23(33)14-11-21)29(38)31(39)35(27)32-34-18(2)30(42-32)19(3)36/h5-16,27,37H,4,17H2,1-3H3.

What are the key properties of 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?

1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione has a molecular weight of 586.64 g/mol, XLogP of 6.40, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 4658850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).