prop-2-enyl 2-[(3E)-2-(4-fluorophenyl)-3-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

C29H27FN2O6S — CID 6117004

About prop-2-enyl 2-[(3E)-2-(4-fluorophenyl)-3-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

prop-2-enyl 2-[(3E)-2-(4-fluorophenyl)-3-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 6117004) has the molecular formula C29H27FN2O6S and a molecular weight of 550.61 g/mol. Its IUPAC name is prop-2-enyl 2-[(3E)-2-(4-fluorophenyl)-3-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl 2-[(3E)-2-(4-fluorophenyl)-3-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 6117004
• Molecular Formula: C29H27FN2O6S
• Molecular Weight: 550.61 g/mol
• Exact Mass: 550.16
• IUPAC Name: prop-2-enyl 2-[(3E)-2-(4-fluorophenyl)-3-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-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(OCCC)cc3C)C2c2ccc(F)cc2)nc1C
• InChI: InChI=1S/C29H27FN2O6S/c1-5-13-37-20-11-12-21(16(3)15-20)24(33)22-23(18-7-9-19(30)10-8-18)32(27(35)25(22)34)29-31-17(4)26(39-29)28(36)38-14-6-2/h6-12,15,23,33H,2,5,13-14H2,1,3-4H3/b24-22+
• InChIKey: MUTUAPHRIVSDBD-ZNTNEXAZSA-N
• XLogP: 5.66
• TPSA: 106.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.61
LogP ≤ 5	5.66
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-[(3E)-2-(4-fluorophenyl)-3-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of prop-2-enyl 2-[(3E)-2-(4-fluorophenyl)-3-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 6117004) is prop-2-enyl 2-[(3E)-2-(4-fluorophenyl)-3-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

What is the SMILES notation for prop-2-enyl 2-[(3E)-2-(4-fluorophenyl)-3-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The canonical SMILES for prop-2-enyl 2-[(3E)-2-(4-fluorophenyl)-3-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-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(OCCC)cc3C)C2c2ccc(F)cc2)nc1C.

What is the InChIKey of prop-2-enyl 2-[(3E)-2-(4-fluorophenyl)-3-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The InChIKey is MUTUAPHRIVSDBD-ZNTNEXAZSA-N. The full InChI is InChI=1S/C29H27FN2O6S/c1-5-13-37-20-11-12-21(16(3)15-20)24(33)22-23(18-7-9-19(30)10-8-18)32(27(35)25(22)34)29-31-17(4)26(39-29)28(36)38-14-6-2/h6-12,15,23,33H,2,5,13-14H2,1,3-4H3/b24-22+.

What are the key properties of prop-2-enyl 2-[(3E)-2-(4-fluorophenyl)-3-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

prop-2-enyl 2-[(3E)-2-(4-fluorophenyl)-3-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 550.61 g/mol, XLogP of 5.66, 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-[(3E)-2-(4-fluorophenyl)-3-[hydroxy-(2-methyl-4-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 6117004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).