methyl 2-[4-[(4-fluorophenyl)-hydroxymethylidene]-2,3-dioxo-5-(3-prop-2-enoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

C26H21FN2O6S — CID 4633384

About methyl 2-[4-[(4-fluorophenyl)-hydroxymethylidene]-2,3-dioxo-5-(3-prop-2-enoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

methyl 2-[4-[(4-fluorophenyl)-hydroxymethylidene]-2,3-dioxo-5-(3-prop-2-enoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 4633384) has the molecular formula C26H21FN2O6S and a molecular weight of 508.53 g/mol. Its IUPAC name is methyl 2-[4-[(4-fluorophenyl)-hydroxymethylidene]-2,3-dioxo-5-(3-prop-2-enoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[4-[(4-fluorophenyl)-hydroxymethylidene]-2,3-dioxo-5-(3-prop-2-enoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 4633384
• Molecular Formula: C26H21FN2O6S
• Molecular Weight: 508.53 g/mol
• Exact Mass: 508.11
• IUPAC Name: methyl 2-[4-[(4-fluorophenyl)-hydroxymethylidene]-2,3-dioxo-5-(3-prop-2-enoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: C=CCOc1cccc(C2C(=C(O)c3ccc(F)cc3)C(=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)c1
• InChI: InChI=1S/C26H21FN2O6S/c1-4-12-35-18-7-5-6-16(13-18)20-19(21(30)15-8-10-17(27)11-9-15)22(31)24(32)29(20)26-28-14(2)23(36-26)25(33)34-3/h4-11,13,20,30H,1,12H2,2-3H3
• InChIKey: XDEWNLCBTUBWMR-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 106.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.53
LogP ≤ 5	4.57
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(4-fluorophenyl)-hydroxymethylidene]-2,3-dioxo-5-(3-prop-2-enoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of methyl 2-[4-[(4-fluorophenyl)-hydroxymethylidene]-2,3-dioxo-5-(3-prop-2-enoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 4633384) is methyl 2-[4-[(4-fluorophenyl)-hydroxymethylidene]-2,3-dioxo-5-(3-prop-2-enoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

What is the SMILES notation for methyl 2-[4-[(4-fluorophenyl)-hydroxymethylidene]-2,3-dioxo-5-(3-prop-2-enoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The canonical SMILES for methyl 2-[4-[(4-fluorophenyl)-hydroxymethylidene]-2,3-dioxo-5-(3-prop-2-enoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is C=CCOc1cccc(C2C(=C(O)c3ccc(F)cc3)C(=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)c1.

What is the InChIKey of methyl 2-[4-[(4-fluorophenyl)-hydroxymethylidene]-2,3-dioxo-5-(3-prop-2-enoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The InChIKey is XDEWNLCBTUBWMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN2O6S/c1-4-12-35-18-7-5-6-16(13-18)20-19(21(30)15-8-10-17(27)11-9-15)22(31)24(32)29(20)26-28-14(2)23(36-26)25(33)34-3/h4-11,13,20,30H,1,12H2,2-3H3.

What are the key properties of methyl 2-[4-[(4-fluorophenyl)-hydroxymethylidene]-2,3-dioxo-5-(3-prop-2-enoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

methyl 2-[4-[(4-fluorophenyl)-hydroxymethylidene]-2,3-dioxo-5-(3-prop-2-enoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 508.53 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[(4-fluorophenyl)-hydroxymethylidene]-2,3-dioxo-5-(3-prop-2-enoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 4633384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).