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

C29H28N2O8S — CID 98188428

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

prop-2-enyl 2-[(2R,3E)-2-(3-ethoxy-4-hydroxyphenyl)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 98188428) has the molecular formula C29H28N2O8S and a molecular weight of 564.62 g/mol. Its IUPAC name is prop-2-enyl 2-[(2R,3E)-2-(3-ethoxy-4-hydroxyphenyl)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl 2-[(2R,3E)-2-(3-ethoxy-4-hydroxyphenyl)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 98188428
• Molecular Formula: C29H28N2O8S
• Molecular Weight: 564.62 g/mol
• Exact Mass: 564.16
• IUPAC Name: prop-2-enyl 2-[(2R,3E)-2-(3-ethoxy-4-hydroxyphenyl)-3-[hydroxy-(4-methoxy-3-methylphenyl)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(OC)c(C)c3)[C@H]2c2ccc(O)c(OCC)c2)nc1C
• InChI: InChI=1S/C29H28N2O8S/c1-6-12-39-28(36)26-16(4)30-29(40-26)31-23(17-8-10-19(32)21(14-17)38-7-2)22(25(34)27(31)35)24(33)18-9-11-20(37-5)15(3)13-18/h6,8-11,13-14,23,32-33H,1,7,12H2,2-5H3/b24-22+/t23-/m1/s1
• InChIKey: FCLQZYVQZPAQSN-ZHHPLPSFSA-N
• XLogP: 4.84
• TPSA: 135.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.62
LogP ≤ 5	4.84
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-[(2R,3E)-2-(3-ethoxy-4-hydroxyphenyl)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of prop-2-enyl 2-[(2R,3E)-2-(3-ethoxy-4-hydroxyphenyl)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 98188428) is prop-2-enyl 2-[(2R,3E)-2-(3-ethoxy-4-hydroxyphenyl)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

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

The canonical SMILES for prop-2-enyl 2-[(2R,3E)-2-(3-ethoxy-4-hydroxyphenyl)-3-[hydroxy-(4-methoxy-3-methylphenyl)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(OC)c(C)c3)[C@H]2c2ccc(O)c(OCC)c2)nc1C.

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

The InChIKey is FCLQZYVQZPAQSN-ZHHPLPSFSA-N. The full InChI is InChI=1S/C29H28N2O8S/c1-6-12-39-28(36)26-16(4)30-29(40-26)31-23(17-8-10-19(32)21(14-17)38-7-2)22(25(34)27(31)35)24(33)18-9-11-20(37-5)15(3)13-18/h6,8-11,13-14,23,32-33H,1,7,12H2,2-5H3/b24-22+/t23-/m1/s1.

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

prop-2-enyl 2-[(2R,3E)-2-(3-ethoxy-4-hydroxyphenyl)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 564.62 g/mol, XLogP of 4.84, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 2-[(2R,3E)-2-(3-ethoxy-4-hydroxyphenyl)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 98188428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).