ethyl 2-[(3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(3-ethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

C26H23ClN2O6S — CID 6120874

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

ethyl 2-[(3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(3-ethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 6120874) has the molecular formula C26H23ClN2O6S and a molecular weight of 527.00 g/mol. Its IUPAC name is ethyl 2-[(3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(3-ethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[(3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(3-ethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 6120874
• Molecular Formula: C26H23ClN2O6S
• Molecular Weight: 527.00 g/mol
• Exact Mass: 526.10
• IUPAC Name: ethyl 2-[(3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(3-ethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)C2c2cccc(OCC)c2)nc1C
• InChI: InChI=1S/C26H23ClN2O6S/c1-4-34-18-8-6-7-16(13-18)20-19(21(30)15-9-11-17(27)12-10-15)22(31)24(32)29(20)26-28-14(3)23(36-26)25(33)35-5-2/h6-13,20,30H,4-5H2,1-3H3/b21-19+
• InChIKey: BTLNVZQEIYIYOD-XUTLUUPISA-N
• XLogP: 5.31
• TPSA: 106.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.00
LogP ≤ 5	5.31
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-[(3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(3-ethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of ethyl 2-[(3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(3-ethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 6120874) is ethyl 2-[(3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(3-ethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

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

The canonical SMILES for ethyl 2-[(3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(3-ethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)C2c2cccc(OCC)c2)nc1C.

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

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

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

ethyl 2-[(3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(3-ethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 527.00 g/mol, XLogP of 5.31, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(3E)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(3-ethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 6120874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).