ethyl 2-[(2R,3E)-2-(2,4-dichlorophenyl)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

C26H22Cl2N2O6S — CID 98480391

About ethyl 2-[(2R,3E)-2-(2,4-dichlorophenyl)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[(2R,3E)-2-(2,4-dichlorophenyl)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 98480391) has the molecular formula C26H22Cl2N2O6S and a molecular weight of 561.44 g/mol. Its IUPAC name is ethyl 2-[(2R,3E)-2-(2,4-dichlorophenyl)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[(2R,3E)-2-(2,4-dichlorophenyl)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 98480391
• Molecular Formula: C26H22Cl2N2O6S
• Molecular Weight: 561.44 g/mol
• Exact Mass: 560.06
• IUPAC Name: ethyl 2-[(2R,3E)-2-(2,4-dichlorophenyl)-3-[hydroxy-(4-methoxy-3-methylphenyl)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(OC)c(C)c3)[C@@H]2c2ccc(Cl)cc2Cl)nc1C
• InChI: InChI=1S/C26H22Cl2N2O6S/c1-5-36-25(34)23-13(3)29-26(37-23)30-20(16-8-7-15(27)11-17(16)28)19(22(32)24(30)33)21(31)14-6-9-18(35-4)12(2)10-14/h6-11,20,31H,5H2,1-4H3/b21-19+/t20-/m0/s1
• InChIKey: VMUUTVRLRWITNF-NHFXJNLRSA-N
• XLogP: 5.88
• TPSA: 106.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.44
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[(2R,3E)-2-(2,4-dichlorophenyl)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of ethyl 2-[(2R,3E)-2-(2,4-dichlorophenyl)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 98480391) is ethyl 2-[(2R,3E)-2-(2,4-dichlorophenyl)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

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

The canonical SMILES for ethyl 2-[(2R,3E)-2-(2,4-dichlorophenyl)-3-[hydroxy-(4-methoxy-3-methylphenyl)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(OC)c(C)c3)[C@@H]2c2ccc(Cl)cc2Cl)nc1C.

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

The InChIKey is VMUUTVRLRWITNF-NHFXJNLRSA-N. The full InChI is InChI=1S/C26H22Cl2N2O6S/c1-5-36-25(34)23-13(3)29-26(37-23)30-20(16-8-7-15(27)11-17(16)28)19(22(32)24(30)33)21(31)14-6-9-18(35-4)12(2)10-14/h6-11,20,31H,5H2,1-4H3/b21-19+/t20-/m0/s1.

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

ethyl 2-[(2R,3E)-2-(2,4-dichlorophenyl)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 561.44 g/mol, XLogP of 5.88, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(2R,3E)-2-(2,4-dichlorophenyl)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 98480391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).