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

C28H23FN2O6S — CID 6170353

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

prop-2-enyl 2-[(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-2,3-dioxo-5-(3-prop-2-enoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 6170353) has the molecular formula C28H23FN2O6S and a molecular weight of 534.57 g/mol. Its IUPAC name is prop-2-enyl 2-[(4E)-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: prop-2-enyl 2-[(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-2,3-dioxo-5-(3-prop-2-enoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 6170353
• Molecular Formula: C28H23FN2O6S
• Molecular Weight: 534.57 g/mol
• Exact Mass: 534.13
• IUPAC Name: prop-2-enyl 2-[(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-2,3-dioxo-5-(3-prop-2-enoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: C=CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(F)cc3)C2c2cccc(OCC=C)c2)nc1C
• InChI: InChI=1S/C28H23FN2O6S/c1-4-13-36-20-8-6-7-18(15-20)22-21(23(32)17-9-11-19(29)12-10-17)24(33)26(34)31(22)28-30-16(3)25(38-28)27(35)37-14-5-2/h4-12,15,22,32H,1-2,13-14H2,3H3/b23-21+
• InChIKey: XIHYHQKYQZREON-XTQSDGFTSA-N
• XLogP: 5.12
• TPSA: 106.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.57
LogP ≤ 5	5.12
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 prop-2-enyl 2-[(4E)-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 prop-2-enyl 2-[(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-2,3-dioxo-5-(3-prop-2-enoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 6170353) is prop-2-enyl 2-[(4E)-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 prop-2-enyl 2-[(4E)-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 prop-2-enyl 2-[(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-2,3-dioxo-5-(3-prop-2-enoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is C=CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(F)cc3)C2c2cccc(OCC=C)c2)nc1C.

What is the InChIKey of prop-2-enyl 2-[(4E)-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 XIHYHQKYQZREON-XTQSDGFTSA-N. The full InChI is InChI=1S/C28H23FN2O6S/c1-4-13-36-20-8-6-7-18(15-20)22-21(23(32)17-9-11-19(29)12-10-17)24(33)26(34)31(22)28-30-16(3)25(38-28)27(35)37-14-5-2/h4-12,15,22,32H,1-2,13-14H2,3H3/b23-21+.

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

prop-2-enyl 2-[(4E)-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 534.57 g/mol, XLogP of 5.12, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 2-[(4E)-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 6170353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).