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

C29H28N2O8S — CID 18812522

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

prop-2-enyl 2-[(3E)-2-(4-hydroxy-3-methoxyphenyl)-3-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 18812522) has the molecular formula C29H28N2O8S and a molecular weight of 564.62 g/mol. Its IUPAC name is prop-2-enyl 2-[(3E)-2-(4-hydroxy-3-methoxyphenyl)-3-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl 2-[(3E)-2-(4-hydroxy-3-methoxyphenyl)-3-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 18812522
• Molecular Formula: C29H28N2O8S
• Molecular Weight: 564.62 g/mol
• Exact Mass: 564.16
• IUPAC Name: prop-2-enyl 2-[(3E)-2-(4-hydroxy-3-methoxyphenyl)-3-[hydroxy-(4-propan-2-yloxyphenyl)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)cc3)C2c2ccc(O)c(OC)c2)nc1C
• InChI: InChI=1S/C29H28N2O8S/c1-6-13-38-28(36)26-16(4)30-29(40-26)31-23(18-9-12-20(32)21(14-18)37-5)22(25(34)27(31)35)24(33)17-7-10-19(11-8-17)39-15(2)3/h6-12,14-15,23,32-33H,1,13H2,2-5H3/b24-22+
• InChIKey: AKQYTZQBGBRTCY-ZNTNEXAZSA-N
• XLogP: 4.92
• 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	4.92
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-[(3E)-2-(4-hydroxy-3-methoxyphenyl)-3-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of prop-2-enyl 2-[(3E)-2-(4-hydroxy-3-methoxyphenyl)-3-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 18812522) is prop-2-enyl 2-[(3E)-2-(4-hydroxy-3-methoxyphenyl)-3-[hydroxy-(4-propan-2-yloxyphenyl)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-hydroxy-3-methoxyphenyl)-3-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The canonical SMILES for prop-2-enyl 2-[(3E)-2-(4-hydroxy-3-methoxyphenyl)-3-[hydroxy-(4-propan-2-yloxyphenyl)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)cc3)C2c2ccc(O)c(OC)c2)nc1C.

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

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

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

prop-2-enyl 2-[(3E)-2-(4-hydroxy-3-methoxyphenyl)-3-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 564.62 g/mol, XLogP of 4.92, 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-[(3E)-2-(4-hydroxy-3-methoxyphenyl)-3-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 18812522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).