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

C25H21BrN2O6S — CID 6297199

About ethyl 2-[(3E)-2-(3-bromophenyl)-3-[hydroxy-(3-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[(3E)-2-(3-bromophenyl)-3-[hydroxy-(3-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 6297199) has the molecular formula C25H21BrN2O6S and a molecular weight of 557.42 g/mol. Its IUPAC name is ethyl 2-[(3E)-2-(3-bromophenyl)-3-[hydroxy-(3-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[(3E)-2-(3-bromophenyl)-3-[hydroxy-(3-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 6297199
• Molecular Formula: C25H21BrN2O6S
• Molecular Weight: 557.42 g/mol
• Exact Mass: 556.03
• IUPAC Name: ethyl 2-[(3E)-2-(3-bromophenyl)-3-[hydroxy-(3-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3cccc(OC)c3)C2c2cccc(Br)c2)nc1C
• InChI: InChI=1S/C25H21BrN2O6S/c1-4-34-24(32)22-13(2)27-25(35-22)28-19(14-7-5-9-16(26)11-14)18(21(30)23(28)31)20(29)15-8-6-10-17(12-15)33-3/h5-12,19,29H,4H2,1-3H3/b20-18+
• InChIKey: HUVMWWNDUGFTAM-CZIZESTLSA-N
• XLogP: 5.03
• TPSA: 106.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.42
LogP ≤ 5	5.03
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3E)-2-(3-bromophenyl)-3-[hydroxy-(3-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of ethyl 2-[(3E)-2-(3-bromophenyl)-3-[hydroxy-(3-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 6297199) is ethyl 2-[(3E)-2-(3-bromophenyl)-3-[hydroxy-(3-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

What is the SMILES notation for ethyl 2-[(3E)-2-(3-bromophenyl)-3-[hydroxy-(3-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The canonical SMILES for ethyl 2-[(3E)-2-(3-bromophenyl)-3-[hydroxy-(3-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3cccc(OC)c3)C2c2cccc(Br)c2)nc1C.

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

The InChIKey is HUVMWWNDUGFTAM-CZIZESTLSA-N. The full InChI is InChI=1S/C25H21BrN2O6S/c1-4-34-24(32)22-13(2)27-25(35-22)28-19(14-7-5-9-16(26)11-14)18(21(30)23(28)31)20(29)15-8-6-10-17(12-15)33-3/h5-12,19,29H,4H2,1-3H3/b20-18+.

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

ethyl 2-[(3E)-2-(3-bromophenyl)-3-[hydroxy-(3-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 557.42 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(3E)-2-(3-bromophenyl)-3-[hydroxy-(3-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 6297199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).