methyl 2-[3-[hydroxy-(3-propoxyphenyl)methylidene]-2-(4-methoxycarbonylphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

C28H26N2O8S — CID 5181551

About methyl 2-[3-[hydroxy-(3-propoxyphenyl)methylidene]-2-(4-methoxycarbonylphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

methyl 2-[3-[hydroxy-(3-propoxyphenyl)methylidene]-2-(4-methoxycarbonylphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 5181551) has the molecular formula C28H26N2O8S and a molecular weight of 550.59 g/mol. Its IUPAC name is methyl 2-[3-[hydroxy-(3-propoxyphenyl)methylidene]-2-(4-methoxycarbonylphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[3-[hydroxy-(3-propoxyphenyl)methylidene]-2-(4-methoxycarbonylphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 5181551
• Molecular Formula: C28H26N2O8S
• Molecular Weight: 550.59 g/mol
• Exact Mass: 550.14
• IUPAC Name: methyl 2-[3-[hydroxy-(3-propoxyphenyl)methylidene]-2-(4-methoxycarbonylphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: CCCOc1cccc(C(O)=C2C(=O)C(=O)N(c3nc(C)c(C(=O)OC)s3)C2c2ccc(C(=O)OC)cc2)c1
• InChI: InChI=1S/C28H26N2O8S/c1-5-13-38-19-8-6-7-18(14-19)22(31)20-21(16-9-11-17(12-10-16)26(34)36-3)30(25(33)23(20)32)28-29-15(2)24(39-28)27(35)37-4/h6-12,14,21,31H,5,13H2,1-4H3
• InChIKey: MIZLHYVYGQTTGZ-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 132.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.59
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-[3-[hydroxy-(3-propoxyphenyl)methylidene]-2-(4-methoxycarbonylphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of methyl 2-[3-[hydroxy-(3-propoxyphenyl)methylidene]-2-(4-methoxycarbonylphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 5181551) is methyl 2-[3-[hydroxy-(3-propoxyphenyl)methylidene]-2-(4-methoxycarbonylphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

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

The canonical SMILES for methyl 2-[3-[hydroxy-(3-propoxyphenyl)methylidene]-2-(4-methoxycarbonylphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is CCCOc1cccc(C(O)=C2C(=O)C(=O)N(c3nc(C)c(C(=O)OC)s3)C2c2ccc(C(=O)OC)cc2)c1.

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

The InChIKey is MIZLHYVYGQTTGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O8S/c1-5-13-38-19-8-6-7-18(14-19)22(31)20-21(16-9-11-17(12-10-16)26(34)36-3)30(25(33)23(20)32)28-29-15(2)24(39-28)27(35)37-4/h6-12,14,21,31H,5,13H2,1-4H3.

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

methyl 2-[3-[hydroxy-(3-propoxyphenyl)methylidene]-2-(4-methoxycarbonylphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 550.59 g/mol, XLogP of 4.44, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[3-[hydroxy-(3-propoxyphenyl)methylidene]-2-(4-methoxycarbonylphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 5181551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).