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

C32H28N2O6S — CID 4699149

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

1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 4699149) has the molecular formula C32H28N2O6S and a molecular weight of 568.65 g/mol. Its IUPAC name is 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 4699149
• Molecular Formula: C32H28N2O6S
• Molecular Weight: 568.65 g/mol
• Exact Mass: 568.17
• IUPAC Name: 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
• SMILES: COc1cccc(C2C(=C(O)c3ccc(OCc4ccccc4C)cc3)C(=O)C(=O)N2c2nc(C)c(C(C)=O)s2)c1
• InChI: InChI=1S/C32H28N2O6S/c1-18-8-5-6-9-23(18)17-40-24-14-12-21(13-15-24)28(36)26-27(22-10-7-11-25(16-22)39-4)34(31(38)29(26)37)32-33-19(2)30(41-32)20(3)35/h5-16,27,36H,17H2,1-4H3
• InChIKey: DRIJZBMKYIIIFG-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 106.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.65
LogP ≤ 5	6.18
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)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione (CID 4699149) is 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione is COc1cccc(C2C(=C(O)c3ccc(OCc4ccccc4C)cc3)C(=O)C(=O)N2c2nc(C)c(C(C)=O)s2)c1.

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

The InChIKey is DRIJZBMKYIIIFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N2O6S/c1-18-8-5-6-9-23(18)17-40-24-14-12-21(13-15-24)28(36)26-27(22-10-7-11-25(16-22)39-4)34(31(38)29(26)37)32-33-19(2)30(41-32)20(3)35/h5-16,27,36H,17H2,1-4H3.

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

1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 568.65 g/mol, XLogP of 6.18, 8 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)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 4699149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).