methyl 2-[3-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

C28H26N2O7S — CID 3491861

About methyl 2-[3-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

methyl 2-[3-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 3491861) has the molecular formula C28H26N2O7S and a molecular weight of 534.59 g/mol. Its IUPAC name is methyl 2-[3-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[3-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 3491861
• Molecular Formula: C28H26N2O7S
• Molecular Weight: 534.59 g/mol
• Exact Mass: 534.15
• IUPAC Name: methyl 2-[3-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: C=CCOc1ccc(C(O)=C2C(=O)C(=O)N(c3nc(C)c(C(=O)OC)s3)C2c2ccc(OC)cc2)c(C)c1
• InChI: InChI=1S/C28H26N2O7S/c1-6-13-37-19-11-12-20(15(2)14-19)23(31)21-22(17-7-9-18(35-4)10-8-17)30(26(33)24(21)32)28-29-16(3)25(38-28)27(34)36-5/h6-12,14,22,31H,1,13H2,2-5H3
• InChIKey: GZVJJXOHTUREAF-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 115.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.59
LogP ≤ 5	4.75
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of methyl 2-[3-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 3491861) is methyl 2-[3-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

What is the SMILES notation for methyl 2-[3-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The canonical SMILES for methyl 2-[3-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is C=CCOc1ccc(C(O)=C2C(=O)C(=O)N(c3nc(C)c(C(=O)OC)s3)C2c2ccc(OC)cc2)c(C)c1.

What is the InChIKey of methyl 2-[3-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The InChIKey is GZVJJXOHTUREAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O7S/c1-6-13-37-19-11-12-20(15(2)14-19)23(31)21-22(17-7-9-18(35-4)10-8-17)30(26(33)24(21)32)28-29-16(3)25(38-28)27(34)36-5/h6-12,14,22,31H,1,13H2,2-5H3.

What are the key properties of methyl 2-[3-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

methyl 2-[3-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 534.59 g/mol, XLogP of 4.75, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[3-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 3491861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).