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

C29H28N2O8S — CID 4519235

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

methyl 2-[2-(3,4-dimethoxyphenyl)-3-[hydroxy-(3-methyl-4-prop-2-enoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 4519235) has the molecular formula C29H28N2O8S and a molecular weight of 564.62 g/mol. Its IUPAC name is methyl 2-[2-(3,4-dimethoxyphenyl)-3-[hydroxy-(3-methyl-4-prop-2-enoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[2-(3,4-dimethoxyphenyl)-3-[hydroxy-(3-methyl-4-prop-2-enoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 4519235
• Molecular Formula: C29H28N2O8S
• Molecular Weight: 564.62 g/mol
• Exact Mass: 564.16
• IUPAC Name: methyl 2-[2-(3,4-dimethoxyphenyl)-3-[hydroxy-(3-methyl-4-prop-2-enoxyphenyl)methylidene]-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)c(OC)c2)cc1C
• InChI: InChI=1S/C29H28N2O8S/c1-7-12-39-19-10-9-18(13-15(19)2)24(32)22-23(17-8-11-20(36-4)21(14-17)37-5)31(27(34)25(22)33)29-30-16(3)26(40-29)28(35)38-6/h7-11,13-14,23,32H,1,12H2,2-6H3
• InChIKey: FIDYLORHFKLOAX-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 124.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.62
LogP ≤ 5	4.75
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 methyl 2-[2-(3,4-dimethoxyphenyl)-3-[hydroxy-(3-methyl-4-prop-2-enoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of methyl 2-[2-(3,4-dimethoxyphenyl)-3-[hydroxy-(3-methyl-4-prop-2-enoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 4519235) is methyl 2-[2-(3,4-dimethoxyphenyl)-3-[hydroxy-(3-methyl-4-prop-2-enoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

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

The canonical SMILES for methyl 2-[2-(3,4-dimethoxyphenyl)-3-[hydroxy-(3-methyl-4-prop-2-enoxyphenyl)methylidene]-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)c(OC)c2)cc1C.

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

The InChIKey is FIDYLORHFKLOAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O8S/c1-7-12-39-19-10-9-18(13-15(19)2)24(32)22-23(17-8-11-20(36-4)21(14-17)37-5)31(27(34)25(22)33)29-30-16(3)26(40-29)28(35)38-6/h7-11,13-14,23,32H,1,12H2,2-6H3.

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

methyl 2-[2-(3,4-dimethoxyphenyl)-3-[hydroxy-(3-methyl-4-prop-2-enoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 564.62 g/mol, XLogP of 4.75, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-(3,4-dimethoxyphenyl)-3-[hydroxy-(3-methyl-4-prop-2-enoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 4519235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).