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

C29H27BrN2O8S — CID 3286783

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

prop-2-enyl 2-[2-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-[hydroxy-(3-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 3286783) has the molecular formula C29H27BrN2O8S and a molecular weight of 643.51 g/mol. Its IUPAC name is prop-2-enyl 2-[2-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-[hydroxy-(3-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl 2-[2-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-[hydroxy-(3-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 3286783
• Molecular Formula: C29H27BrN2O8S
• Molecular Weight: 643.51 g/mol
• Exact Mass: 642.07
• IUPAC Name: prop-2-enyl 2-[2-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-[hydroxy-(3-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)c3cccc(OCCC)c3)C2c2cc(Br)c(O)c(OC)c2)nc1C
• InChI: InChI=1S/C29H27BrN2O8S/c1-5-10-39-18-9-7-8-16(12-18)23(33)21-22(17-13-19(30)24(34)20(14-17)38-4)32(27(36)25(21)35)29-31-15(3)26(41-29)28(37)40-11-6-2/h6-9,12-14,22,33-34H,2,5,10-11H2,1,3-4H3
• InChIKey: BFLXNIHPYNEYRU-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 135.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.51
LogP ≤ 5	5.69
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-bromo-4-hydroxy-5-methoxyphenyl)-3-[hydroxy-(3-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of prop-2-enyl 2-[2-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-[hydroxy-(3-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 3286783) is prop-2-enyl 2-[2-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-[hydroxy-(3-propoxyphenyl)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-bromo-4-hydroxy-5-methoxyphenyl)-3-[hydroxy-(3-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The canonical SMILES for prop-2-enyl 2-[2-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-[hydroxy-(3-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)c3cccc(OCCC)c3)C2c2cc(Br)c(O)c(OC)c2)nc1C.

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

The InChIKey is BFLXNIHPYNEYRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27BrN2O8S/c1-5-10-39-18-9-7-8-16(12-18)23(33)21-22(17-13-19(30)24(34)20(14-17)38-4)32(27(36)25(21)35)29-31-15(3)26(41-29)28(37)40-11-6-2/h6-9,12-14,22,33-34H,2,5,10-11H2,1,3-4H3.

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

prop-2-enyl 2-[2-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-[hydroxy-(3-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 643.51 g/mol, XLogP of 5.69, 10 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-bromo-4-hydroxy-5-methoxyphenyl)-3-[hydroxy-(3-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 3286783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).