prop-2-enyl 2-[(2R)-3-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

C26H20F2N2O5S — CID 27349593

About prop-2-enyl 2-[(2R)-3-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

prop-2-enyl 2-[(2R)-3-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 27349593) has the molecular formula C26H20F2N2O5S and a molecular weight of 510.52 g/mol. Its IUPAC name is prop-2-enyl 2-[(2R)-3-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl 2-[(2R)-3-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 27349593
• Molecular Formula: C26H20F2N2O5S
• Molecular Weight: 510.52 g/mol
• Exact Mass: 510.11
• IUPAC Name: prop-2-enyl 2-[(2R)-3-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: C=CCOC(=O)c1sc(N2C(=O)C(=O)C(=C(O)c3ccc(C)c(F)c3)[C@H]2c2ccc(F)cc2)nc1C
• InChI: InChI=1S/C26H20F2N2O5S/c1-4-11-35-25(34)23-14(3)29-26(36-23)30-20(15-7-9-17(27)10-8-15)19(22(32)24(30)33)21(31)16-6-5-13(2)18(28)12-16/h4-10,12,20,31H,1,11H2,2-3H3/t20-/m1/s1
• InChIKey: ZHTWCQNUFYTSHG-HXUWFJFHSA-N
• XLogP: 5.01
• TPSA: 96.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.52
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-[(2R)-3-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of prop-2-enyl 2-[(2R)-3-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 27349593) is prop-2-enyl 2-[(2R)-3-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

What is the SMILES notation for prop-2-enyl 2-[(2R)-3-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The canonical SMILES for prop-2-enyl 2-[(2R)-3-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is C=CCOC(=O)c1sc(N2C(=O)C(=O)C(=C(O)c3ccc(C)c(F)c3)[C@H]2c2ccc(F)cc2)nc1C.

What is the InChIKey of prop-2-enyl 2-[(2R)-3-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The InChIKey is ZHTWCQNUFYTSHG-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H20F2N2O5S/c1-4-11-35-25(34)23-14(3)29-26(36-23)30-20(15-7-9-17(27)10-8-15)19(22(32)24(30)33)21(31)16-6-5-13(2)18(28)12-16/h4-10,12,20,31H,1,11H2,2-3H3/t20-/m1/s1.

What are the key properties of prop-2-enyl 2-[(2R)-3-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

prop-2-enyl 2-[(2R)-3-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 510.52 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 2-[(2R)-3-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 27349593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).