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

C30H30N2O8S — CID 3563486

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

ethyl 2-[2-(3,4-dimethoxyphenyl)-3-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 3563486) has the molecular formula C30H30N2O8S and a molecular weight of 578.64 g/mol. Its IUPAC name is ethyl 2-[2-(3,4-dimethoxyphenyl)-3-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[2-(3,4-dimethoxyphenyl)-3-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 3563486
• Molecular Formula: C30H30N2O8S
• Molecular Weight: 578.64 g/mol
• Exact Mass: 578.17
• IUPAC Name: ethyl 2-[2-(3,4-dimethoxyphenyl)-3-[hydroxy-(2-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)OCC)s3)C2c2ccc(OC)c(OC)c2)c(C)c1
• InChI: InChI=1S/C30H30N2O8S/c1-7-13-40-19-10-11-20(16(3)14-19)25(33)23-24(18-9-12-21(37-5)22(15-18)38-6)32(28(35)26(23)34)30-31-17(4)27(41-30)29(36)39-8-2/h7,9-12,14-15,24,33H,1,8,13H2,2-6H3
• InChIKey: PMDNNTBTPIFWRS-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 124.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.64
LogP ≤ 5	5.14
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 ethyl 2-[2-(3,4-dimethoxyphenyl)-3-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of ethyl 2-[2-(3,4-dimethoxyphenyl)-3-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 3563486) is ethyl 2-[2-(3,4-dimethoxyphenyl)-3-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

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

The canonical SMILES for ethyl 2-[2-(3,4-dimethoxyphenyl)-3-[hydroxy-(2-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)OCC)s3)C2c2ccc(OC)c(OC)c2)c(C)c1.

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

The InChIKey is PMDNNTBTPIFWRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O8S/c1-7-13-40-19-10-11-20(16(3)14-19)25(33)23-24(18-9-12-21(37-5)22(15-18)38-6)32(28(35)26(23)34)30-31-17(4)27(41-30)29(36)39-8-2/h7,9-12,14-15,24,33H,1,8,13H2,2-6H3.

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

ethyl 2-[2-(3,4-dimethoxyphenyl)-3-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 578.64 g/mol, XLogP of 5.14, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-(3,4-dimethoxyphenyl)-3-[hydroxy-(2-methyl-4-prop-2-enoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 3563486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).