prop-2-enyl 2-[2-(3-ethoxy-4-hydroxyphenyl)-3-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

C35H32N2O8S — CID 4698218

About prop-2-enyl 2-[2-(3-ethoxy-4-hydroxyphenyl)-3-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

prop-2-enyl 2-[2-(3-ethoxy-4-hydroxyphenyl)-3-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 4698218) has the molecular formula C35H32N2O8S and a molecular weight of 640.71 g/mol. Its IUPAC name is prop-2-enyl 2-[2-(3-ethoxy-4-hydroxyphenyl)-3-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl 2-[2-(3-ethoxy-4-hydroxyphenyl)-3-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 4698218
• Molecular Formula: C35H32N2O8S
• Molecular Weight: 640.71 g/mol
• Exact Mass: 640.19
• IUPAC Name: prop-2-enyl 2-[2-(3-ethoxy-4-hydroxyphenyl)-3-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]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(OCc4cccc(C)c4)cc3)C2c2ccc(O)c(OCC)c2)nc1C
• InChI: InChI=1S/C35H32N2O8S/c1-5-16-44-34(42)32-21(4)36-35(46-32)37-29(24-12-15-26(38)27(18-24)43-6-2)28(31(40)33(37)41)30(39)23-10-13-25(14-11-23)45-19-22-9-7-8-20(3)17-22/h5,7-15,17-18,29,38-39H,1,6,16,19H2,2-4H3
• InChIKey: MFTROGLYUSEEMC-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 135.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.71
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-[2-(3-ethoxy-4-hydroxyphenyl)-3-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of prop-2-enyl 2-[2-(3-ethoxy-4-hydroxyphenyl)-3-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 4698218) is prop-2-enyl 2-[2-(3-ethoxy-4-hydroxyphenyl)-3-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

What is the SMILES notation for prop-2-enyl 2-[2-(3-ethoxy-4-hydroxyphenyl)-3-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The canonical SMILES for prop-2-enyl 2-[2-(3-ethoxy-4-hydroxyphenyl)-3-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]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(OCc4cccc(C)c4)cc3)C2c2ccc(O)c(OCC)c2)nc1C.

What is the InChIKey of prop-2-enyl 2-[2-(3-ethoxy-4-hydroxyphenyl)-3-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The InChIKey is MFTROGLYUSEEMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32N2O8S/c1-5-16-44-34(42)32-21(4)36-35(46-32)37-29(24-12-15-26(38)27(18-24)43-6-2)28(31(40)33(37)41)30(39)23-10-13-25(14-11-23)45-19-22-9-7-8-20(3)17-22/h5,7-15,17-18,29,38-39H,1,6,16,19H2,2-4H3.

What are the key properties of prop-2-enyl 2-[2-(3-ethoxy-4-hydroxyphenyl)-3-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

prop-2-enyl 2-[2-(3-ethoxy-4-hydroxyphenyl)-3-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 640.71 g/mol, XLogP of 6.41, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 2-[2-(3-ethoxy-4-hydroxyphenyl)-3-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 4698218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).