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

C26H23ClN2O6S — CID 98480376

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

ethyl 2-[(2R,3E)-2-(4-chlorophenyl)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 98480376) has the molecular formula C26H23ClN2O6S and a molecular weight of 527.00 g/mol. Its IUPAC name is ethyl 2-[(2R,3E)-2-(4-chlorophenyl)-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-(4-chlorophenyl)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 98480376
• Molecular Formula: C26H23ClN2O6S
• Molecular Weight: 527.00 g/mol
• Exact Mass: 526.10
• IUPAC Name: ethyl 2-[(2R,3E)-2-(4-chlorophenyl)-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)cc2)nc1C
• InChI: InChI=1S/C26H23ClN2O6S/c1-5-35-25(33)23-14(3)28-26(36-23)29-20(15-6-9-17(27)10-7-15)19(22(31)24(29)32)21(30)16-8-11-18(34-4)13(2)12-16/h6-12,20,30H,5H2,1-4H3/b21-19+/t20-/m1/s1
• InChIKey: ZFISHYDAVKQXPJ-YDJIHCHBSA-N
• XLogP: 5.22
• TPSA: 106.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.00
LogP ≤ 5	5.22
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-(4-chlorophenyl)-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-(4-chlorophenyl)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 98480376) is ethyl 2-[(2R,3E)-2-(4-chlorophenyl)-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-(4-chlorophenyl)-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-(4-chlorophenyl)-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)cc2)nc1C.

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

The InChIKey is ZFISHYDAVKQXPJ-YDJIHCHBSA-N. The full InChI is InChI=1S/C26H23ClN2O6S/c1-5-35-25(33)23-14(3)28-26(36-23)29-20(15-6-9-17(27)10-7-15)19(22(31)24(29)32)21(30)16-8-11-18(34-4)13(2)12-16/h6-12,20,30H,5H2,1-4H3/b21-19+/t20-/m1/s1.

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

ethyl 2-[(2R,3E)-2-(4-chlorophenyl)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 527.00 g/mol, XLogP of 5.22, 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-(4-chlorophenyl)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 98480376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).