ethyl 2-[(3E)-2-(4-ethoxyphenyl)-3-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

C33H30N2O7S — CID 18812344

About ethyl 2-[(3E)-2-(4-ethoxyphenyl)-3-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[(3E)-2-(4-ethoxyphenyl)-3-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 18812344) has the molecular formula C33H30N2O7S and a molecular weight of 598.68 g/mol. Its IUPAC name is ethyl 2-[(3E)-2-(4-ethoxyphenyl)-3-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[(3E)-2-(4-ethoxyphenyl)-3-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 18812344
• Molecular Formula: C33H30N2O7S
• Molecular Weight: 598.68 g/mol
• Exact Mass: 598.18
• IUPAC Name: ethyl 2-[(3E)-2-(4-ethoxyphenyl)-3-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OCc4ccccc4)cc3)C2c2ccc(OCC)cc2)nc1C
• InChI: InChI=1S/C33H30N2O7S/c1-4-40-24-15-11-22(12-16-24)27-26(28(36)23-13-17-25(18-14-23)42-19-21-9-7-6-8-10-21)29(37)31(38)35(27)33-34-20(3)30(43-33)32(39)41-5-2/h6-18,27,36H,4-5,19H2,1-3H3/b28-26+
• InChIKey: UHRIVINAYNLJAE-BYCLXTJYSA-N
• XLogP: 6.23
• TPSA: 115.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.68
LogP ≤ 5	6.23
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3E)-2-(4-ethoxyphenyl)-3-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of ethyl 2-[(3E)-2-(4-ethoxyphenyl)-3-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 18812344) is ethyl 2-[(3E)-2-(4-ethoxyphenyl)-3-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

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

The canonical SMILES for ethyl 2-[(3E)-2-(4-ethoxyphenyl)-3-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OCc4ccccc4)cc3)C2c2ccc(OCC)cc2)nc1C.

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

The InChIKey is UHRIVINAYNLJAE-BYCLXTJYSA-N. The full InChI is InChI=1S/C33H30N2O7S/c1-4-40-24-15-11-22(12-16-24)27-26(28(36)23-13-17-25(18-14-23)42-19-21-9-7-6-8-10-21)29(37)31(38)35(27)33-34-20(3)30(43-33)32(39)41-5-2/h6-18,27,36H,4-5,19H2,1-3H3/b28-26+.

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

ethyl 2-[(3E)-2-(4-ethoxyphenyl)-3-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 598.68 g/mol, XLogP of 6.23, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(3E)-2-(4-ethoxyphenyl)-3-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 18812344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).