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

C34H30N2O6S — CID 4698360

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

1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 4698360) has the molecular formula C34H30N2O6S and a molecular weight of 594.69 g/mol. Its IUPAC name is 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 4698360
• Molecular Formula: C34H30N2O6S
• Molecular Weight: 594.69 g/mol
• Exact Mass: 594.18
• IUPAC Name: 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
• SMILES: C=CCOc1ccc(C2C(=C(O)c3ccc(OCc4cccc(C)c4)cc3)C(=O)C(=O)N2c2nc(C)c(C(C)=O)s2)cc1
• InChI: InChI=1S/C34H30N2O6S/c1-5-17-41-26-13-9-24(10-14-26)29-28(31(39)33(40)36(29)34-35-21(3)32(43-34)22(4)37)30(38)25-11-15-27(16-12-25)42-19-23-8-6-7-20(2)18-23/h5-16,18,29,38H,1,17,19H2,2-4H3
• InChIKey: ZFLOBFVNZMRQEB-UHFFFAOYSA-N
• XLogP: 6.73
• TPSA: 106.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.69
LogP ≤ 5	6.73
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': 'isolated_alkene', '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-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione (CID 4698360) is 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione is C=CCOc1ccc(C2C(=C(O)c3ccc(OCc4cccc(C)c4)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)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is ZFLOBFVNZMRQEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30N2O6S/c1-5-17-41-26-13-9-24(10-14-26)29-28(31(39)33(40)36(29)34-35-21(3)32(43-34)22(4)37)30(38)25-11-15-27(16-12-25)42-19-23-8-6-7-20(2)18-23/h5-16,18,29,38H,1,17,19H2,2-4H3.

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

1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 594.69 g/mol, XLogP of 6.73, 10 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-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 4698360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).