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

C26H23N3O8S — CID 94482366

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

ethyl 2-[(2S)-3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 94482366) has the molecular formula C26H23N3O8S and a molecular weight of 537.55 g/mol. Its IUPAC name is ethyl 2-[(2S)-3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[(2S)-3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 94482366
• Molecular Formula: C26H23N3O8S
• Molecular Weight: 537.55 g/mol
• Exact Mass: 537.12
• IUPAC Name: ethyl 2-[(2S)-3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2-(4-nitrophenyl)-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)cc3C)[C@@H]2c2ccc([N+](=O)[O-])cc2)nc1C
• InChI: InChI=1S/C26H23N3O8S/c1-5-37-25(33)23-14(3)27-26(38-23)28-20(15-6-8-16(9-7-15)29(34)35)19(22(31)24(28)32)21(30)18-11-10-17(36-4)12-13(18)2/h6-12,20,30H,5H2,1-4H3/t20-/m0/s1
• InChIKey: XTUZFWQTFITMNK-FQEVSTJZSA-N
• XLogP: 4.48
• TPSA: 149.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.55
LogP ≤ 5	4.48
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2S)-3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of ethyl 2-[(2S)-3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 94482366) is ethyl 2-[(2S)-3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

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

The canonical SMILES for ethyl 2-[(2S)-3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2-(4-nitrophenyl)-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)cc3C)[C@@H]2c2ccc([N+](=O)[O-])cc2)nc1C.

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

The InChIKey is XTUZFWQTFITMNK-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H23N3O8S/c1-5-37-25(33)23-14(3)27-26(38-23)28-20(15-6-8-16(9-7-15)29(34)35)19(22(31)24(28)32)21(30)18-11-10-17(36-4)12-13(18)2/h6-12,20,30H,5H2,1-4H3/t20-/m0/s1.

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

ethyl 2-[(2S)-3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 537.55 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(2S)-3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 94482366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).