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

C31H26N2O5S — CID 3408139

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

1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 3408139) has the molecular formula C31H26N2O5S and a molecular weight of 538.63 g/mol. Its IUPAC name is 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 3408139
• Molecular Formula: C31H26N2O5S
• Molecular Weight: 538.63 g/mol
• Exact Mass: 538.16
• IUPAC Name: 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione
• SMILES: CC(=O)c1sc(N2C(=O)C(=O)C(=C(O)c3ccc(C)cc3)C2c2cccc(OCc3ccccc3)c2)nc1C
• InChI: InChI=1S/C31H26N2O5S/c1-18-12-14-22(15-13-18)27(35)25-26(23-10-7-11-24(16-23)38-17-21-8-5-4-6-9-21)33(30(37)28(25)36)31-32-19(2)29(39-31)20(3)34/h4-16,26,35H,17H2,1-3H3
• InChIKey: XYHQTQNEVOCJJG-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 96.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.63
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione (CID 3408139) is 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione is CC(=O)c1sc(N2C(=O)C(=O)C(=C(O)c3ccc(C)cc3)C2c2cccc(OCc3ccccc3)c2)nc1C.

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

The InChIKey is XYHQTQNEVOCJJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N2O5S/c1-18-12-14-22(15-13-18)27(35)25-26(23-10-7-11-24(16-23)38-17-21-8-5-4-6-9-21)33(30(37)28(25)36)31-32-19(2)29(39-31)20(3)34/h4-16,26,35H,17H2,1-3H3.

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

1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 538.63 g/mol, XLogP of 6.17, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(3-phenylmethoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 3408139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).