1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(4-butoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione

C28H28N2O6S — CID 4232216

About 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(4-butoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione

1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(4-butoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 4232216) has the molecular formula C28H28N2O6S and a molecular weight of 520.61 g/mol. Its IUPAC name is 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(4-butoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(4-butoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 4232216
• Molecular Formula: C28H28N2O6S
• Molecular Weight: 520.61 g/mol
• Exact Mass: 520.17
• IUPAC Name: 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(4-butoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
• SMILES: CCCCOc1ccc(C2C(=C(O)c3ccc(OC)cc3)C(=O)C(=O)N2c2nc(C)c(C(C)=O)s2)cc1
• InChI: InChI=1S/C28H28N2O6S/c1-5-6-15-36-21-13-7-18(8-14-21)23-22(24(32)19-9-11-20(35-4)12-10-19)25(33)27(34)30(23)28-29-16(2)26(37-28)17(3)31/h7-14,23,32H,5-6,15H2,1-4H3
• InChIKey: AOWYJLJXQPRUGN-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 106.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.61
LogP ≤ 5	5.47
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': 'Aliphatic_long_chain', '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-(4-butoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(4-butoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione (CID 4232216) is 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(4-butoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione.

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

The canonical SMILES for 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(4-butoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione is CCCCOc1ccc(C2C(=C(O)c3ccc(OC)cc3)C(=O)C(=O)N2c2nc(C)c(C(C)=O)s2)cc1.

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

The InChIKey is AOWYJLJXQPRUGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O6S/c1-5-6-15-36-21-13-7-18(8-14-21)23-22(24(32)19-9-11-20(35-4)12-10-19)25(33)27(34)30(23)28-29-16(2)26(37-28)17(3)31/h7-14,23,32H,5-6,15H2,1-4H3.

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

1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(4-butoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 520.61 g/mol, XLogP of 5.47, 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-(4-butoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 4232216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).