methyl 2-[2-(4-ethoxyphenyl)-3-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

C33H30N2O7S — CID 4698105

About methyl 2-[2-(4-ethoxyphenyl)-3-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

methyl 2-[2-(4-ethoxyphenyl)-3-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 4698105) has the molecular formula C33H30N2O7S and a molecular weight of 598.68 g/mol. Its IUPAC name is methyl 2-[2-(4-ethoxyphenyl)-3-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[2-(4-ethoxyphenyl)-3-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 4698105
• Molecular Formula: C33H30N2O7S
• Molecular Weight: 598.68 g/mol
• Exact Mass: 598.18
• IUPAC Name: methyl 2-[2-(4-ethoxyphenyl)-3-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: CCOc1ccc(C2C(=C(O)c3ccc(OCc4cccc(C)c4)cc3)C(=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1
• InChI: InChI=1S/C33H30N2O7S/c1-5-41-24-13-9-22(10-14-24)27-26(29(37)31(38)35(27)33-34-20(3)30(43-33)32(39)40-4)28(36)23-11-15-25(16-12-23)42-18-21-8-6-7-19(2)17-21/h6-17,27,36H,5,18H2,1-4H3
• InChIKey: HQJMYWRQTVLWOI-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 115.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.68
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 methyl 2-[2-(4-ethoxyphenyl)-3-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of methyl 2-[2-(4-ethoxyphenyl)-3-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 4698105) is methyl 2-[2-(4-ethoxyphenyl)-3-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

What is the SMILES notation for methyl 2-[2-(4-ethoxyphenyl)-3-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The canonical SMILES for methyl 2-[2-(4-ethoxyphenyl)-3-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is CCOc1ccc(C2C(=C(O)c3ccc(OCc4cccc(C)c4)cc3)C(=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1.

What is the InChIKey of methyl 2-[2-(4-ethoxyphenyl)-3-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The InChIKey is HQJMYWRQTVLWOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N2O7S/c1-5-41-24-13-9-22(10-14-24)27-26(29(37)31(38)35(27)33-34-20(3)30(43-33)32(39)40-4)28(36)23-11-15-25(16-12-23)42-18-21-8-6-7-19(2)17-21/h6-17,27,36H,5,18H2,1-4H3.

What are the key properties of methyl 2-[2-(4-ethoxyphenyl)-3-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

methyl 2-[2-(4-ethoxyphenyl)-3-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 598.68 g/mol, XLogP of 6.15, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-(4-ethoxyphenyl)-3-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 4698105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).