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

C28H22Cl2N2O6S — CID 18812535

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

prop-2-enyl 2-[(3E)-2-(2,4-dichlorophenyl)-3-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 18812535) has the molecular formula C28H22Cl2N2O6S and a molecular weight of 585.47 g/mol. Its IUPAC name is prop-2-enyl 2-[(3E)-2-(2,4-dichlorophenyl)-3-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl 2-[(3E)-2-(2,4-dichlorophenyl)-3-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 18812535
• Molecular Formula: C28H22Cl2N2O6S
• Molecular Weight: 585.47 g/mol
• Exact Mass: 584.06
• IUPAC Name: prop-2-enyl 2-[(3E)-2-(2,4-dichlorophenyl)-3-[hydroxy-(4-prop-2-enoxyphenyl)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(OCC=C)cc3)C2c2ccc(Cl)cc2Cl)nc1C
• InChI: InChI=1S/C28H22Cl2N2O6S/c1-4-12-37-18-9-6-16(7-10-18)23(33)21-22(19-11-8-17(29)14-20(19)30)32(26(35)24(21)34)28-31-15(3)25(39-28)27(36)38-13-5-2/h4-11,14,22,33H,1-2,12-13H2,3H3/b23-21+
• InChIKey: RXUVJZGOBLKEMZ-XTQSDGFTSA-N
• XLogP: 6.29
• 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	585.47
LogP ≤ 5	6.29
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-(2,4-dichlorophenyl)-3-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of prop-2-enyl 2-[(3E)-2-(2,4-dichlorophenyl)-3-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 18812535) is prop-2-enyl 2-[(3E)-2-(2,4-dichlorophenyl)-3-[hydroxy-(4-prop-2-enoxyphenyl)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-(2,4-dichlorophenyl)-3-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The canonical SMILES for prop-2-enyl 2-[(3E)-2-(2,4-dichlorophenyl)-3-[hydroxy-(4-prop-2-enoxyphenyl)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(OCC=C)cc3)C2c2ccc(Cl)cc2Cl)nc1C.

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

The InChIKey is RXUVJZGOBLKEMZ-XTQSDGFTSA-N. The full InChI is InChI=1S/C28H22Cl2N2O6S/c1-4-12-37-18-9-6-16(7-10-18)23(33)21-22(19-11-8-17(29)14-20(19)30)32(26(35)24(21)34)28-31-15(3)25(39-28)27(36)38-13-5-2/h4-11,14,22,33H,1-2,12-13H2,3H3/b23-21+.

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

prop-2-enyl 2-[(3E)-2-(2,4-dichlorophenyl)-3-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 585.47 g/mol, XLogP of 6.29, 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-(2,4-dichlorophenyl)-3-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 18812535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).