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

C24H19BrN2O6S — CID 6078139

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

methyl 2-[(3E)-2-(3-bromophenyl)-3-[hydroxy-(3-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 6078139) has the molecular formula C24H19BrN2O6S and a molecular weight of 543.40 g/mol. Its IUPAC name is methyl 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: methyl 2-[(3E)-2-(3-bromophenyl)-3-[hydroxy-(3-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 6078139
• Molecular Formula: C24H19BrN2O6S
• Molecular Weight: 543.40 g/mol
• Exact Mass: 542.01
• IUPAC Name: methyl 2-[(3E)-2-(3-bromophenyl)-3-[hydroxy-(3-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3cccc(OC)c3)C2c2cccc(Br)c2)nc1C
• InChI: InChI=1S/C24H19BrN2O6S/c1-12-21(23(31)33-3)34-24(26-12)27-18(13-6-4-8-15(25)10-13)17(20(29)22(27)30)19(28)14-7-5-9-16(11-14)32-2/h4-11,18,28H,1-3H3/b19-17+
• InChIKey: YZPSBCMXZCFMRZ-HTXNQAPBSA-N
• XLogP: 4.64
• TPSA: 106.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.40
LogP ≤ 5	4.64
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 methyl 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 methyl 2-[(3E)-2-(3-bromophenyl)-3-[hydroxy-(3-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 6078139) is methyl 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 methyl 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 methyl 2-[(3E)-2-(3-bromophenyl)-3-[hydroxy-(3-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3cccc(OC)c3)C2c2cccc(Br)c2)nc1C.

What is the InChIKey of methyl 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 YZPSBCMXZCFMRZ-HTXNQAPBSA-N. The full InChI is InChI=1S/C24H19BrN2O6S/c1-12-21(23(31)33-3)34-24(26-12)27-18(13-6-4-8-15(25)10-13)17(20(29)22(27)30)19(28)14-7-5-9-16(11-14)32-2/h4-11,18,28H,1-3H3/b19-17+.

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

methyl 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 543.40 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 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 6078139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).