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

C28H26N2O8S — CID 3271103

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

prop-2-enyl 2-[2-(3,4-dimethoxyphenyl)-3-[hydroxy-(3-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 3271103) has the molecular formula C28H26N2O8S and a molecular weight of 550.59 g/mol. Its IUPAC name is prop-2-enyl 2-[2-(3,4-dimethoxyphenyl)-3-[hydroxy-(3-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl 2-[2-(3,4-dimethoxyphenyl)-3-[hydroxy-(3-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 3271103
• Molecular Formula: C28H26N2O8S
• Molecular Weight: 550.59 g/mol
• Exact Mass: 550.14
• IUPAC Name: prop-2-enyl 2-[2-(3,4-dimethoxyphenyl)-3-[hydroxy-(3-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: C=CCOC(=O)c1sc(N2C(=O)C(=O)C(=C(O)c3cccc(OC)c3)C2c2ccc(OC)c(OC)c2)nc1C
• InChI: InChI=1S/C28H26N2O8S/c1-6-12-38-27(34)25-15(2)29-28(39-25)30-22(16-10-11-19(36-4)20(14-16)37-5)21(24(32)26(30)33)23(31)17-8-7-9-18(13-17)35-3/h6-11,13-14,22,31H,1,12H2,2-5H3
• InChIKey: MLHWVTZKFDZTBD-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 124.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.59
LogP ≤ 5	4.45
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of prop-2-enyl 2-[2-(3,4-dimethoxyphenyl)-3-[hydroxy-(3-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 3271103) is prop-2-enyl 2-[2-(3,4-dimethoxyphenyl)-3-[hydroxy-(3-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

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

The canonical SMILES for prop-2-enyl 2-[2-(3,4-dimethoxyphenyl)-3-[hydroxy-(3-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is C=CCOC(=O)c1sc(N2C(=O)C(=O)C(=C(O)c3cccc(OC)c3)C2c2ccc(OC)c(OC)c2)nc1C.

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

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

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

prop-2-enyl 2-[2-(3,4-dimethoxyphenyl)-3-[hydroxy-(3-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 550.59 g/mol, XLogP of 4.45, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 2-[2-(3,4-dimethoxyphenyl)-3-[hydroxy-(3-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 3271103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).