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

C32H25FN2O6S — CID 6170799

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

prop-2-enyl 2-[(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-2,3-dioxo-5-(3-phenylmethoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 6170799) has the molecular formula C32H25FN2O6S and a molecular weight of 584.63 g/mol. Its IUPAC name is prop-2-enyl 2-[(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-2,3-dioxo-5-(3-phenylmethoxyphenyl)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-phenylmethoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 6170799
• Molecular Formula: C32H25FN2O6S
• Molecular Weight: 584.63 g/mol
• Exact Mass: 584.14
• IUPAC Name: prop-2-enyl 2-[(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-2,3-dioxo-5-(3-phenylmethoxyphenyl)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(OCc3ccccc3)c2)nc1C
• InChI: InChI=1S/C32H25FN2O6S/c1-3-16-40-31(39)29-19(2)34-32(42-29)35-26(22-10-7-11-24(17-22)41-18-20-8-5-4-6-9-20)25(28(37)30(35)38)27(36)21-12-14-23(33)15-13-21/h3-15,17,26,36H,1,16,18H2,2H3/b27-25+
• InChIKey: PZKLCNDRIQKQPA-IMVLJIQESA-N
• XLogP: 6.14
• TPSA: 106.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.63
LogP ≤ 5	6.14
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-phenylmethoxyphenyl)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-phenylmethoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 6170799) is prop-2-enyl 2-[(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-2,3-dioxo-5-(3-phenylmethoxyphenyl)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-phenylmethoxyphenyl)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-phenylmethoxyphenyl)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(OCc3ccccc3)c2)nc1C.

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

The InChIKey is PZKLCNDRIQKQPA-IMVLJIQESA-N. The full InChI is InChI=1S/C32H25FN2O6S/c1-3-16-40-31(39)29-19(2)34-32(42-29)35-26(22-10-7-11-24(17-22)41-18-20-8-5-4-6-9-20)25(28(37)30(35)38)27(36)21-12-14-23(33)15-13-21/h3-15,17,26,36H,1,16,18H2,2H3/b27-25+.

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

prop-2-enyl 2-[(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-2,3-dioxo-5-(3-phenylmethoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 584.63 g/mol, XLogP of 6.14, 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-phenylmethoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 6170799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).