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

C28H23BrN2O6S — CID 18812464

About prop-2-enyl 2-[(3E)-2-(4-bromophenyl)-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-(4-bromophenyl)-3-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 18812464) has the molecular formula C28H23BrN2O6S and a molecular weight of 595.47 g/mol. Its IUPAC name is prop-2-enyl 2-[(3E)-2-(4-bromophenyl)-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-(4-bromophenyl)-3-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 18812464
• Molecular Formula: C28H23BrN2O6S
• Molecular Weight: 595.47 g/mol
• Exact Mass: 594.05
• IUPAC Name: prop-2-enyl 2-[(3E)-2-(4-bromophenyl)-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(Br)cc2)nc1C
• InChI: InChI=1S/C28H23BrN2O6S/c1-4-14-36-20-12-8-18(9-13-20)23(32)21-22(17-6-10-19(29)11-7-17)31(26(34)24(21)33)28-30-16(3)25(38-28)27(35)37-15-5-2/h4-13,22,32H,1-2,14-15H2,3H3/b23-21+
• InChIKey: TZYGWZUVLYVMHR-XTQSDGFTSA-N
• XLogP: 5.75
• TPSA: 106.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.47
LogP ≤ 5	5.75
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-(4-bromophenyl)-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-(4-bromophenyl)-3-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 18812464) is prop-2-enyl 2-[(3E)-2-(4-bromophenyl)-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-(4-bromophenyl)-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-(4-bromophenyl)-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(Br)cc2)nc1C.

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

The InChIKey is TZYGWZUVLYVMHR-XTQSDGFTSA-N. The full InChI is InChI=1S/C28H23BrN2O6S/c1-4-14-36-20-12-8-18(9-13-20)23(32)21-22(17-6-10-19(29)11-7-17)31(26(34)24(21)33)28-30-16(3)25(38-28)27(35)37-15-5-2/h4-13,22,32H,1-2,14-15H2,3H3/b23-21+.

What are the key properties of prop-2-enyl 2-[(3E)-2-(4-bromophenyl)-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-(4-bromophenyl)-3-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 595.47 g/mol, XLogP of 5.75, 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-(4-bromophenyl)-3-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 18812464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).