methyl 2-[(2S)-2-(4-bromophenyl)-3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

C25H21BrN2O6S — CID 94483634

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

methyl 2-[(2S)-2-(4-bromophenyl)-3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 94483634) has the molecular formula C25H21BrN2O6S and a molecular weight of 557.42 g/mol. Its IUPAC name is methyl 2-[(2S)-2-(4-bromophenyl)-3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[(2S)-2-(4-bromophenyl)-3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 94483634
• Molecular Formula: C25H21BrN2O6S
• Molecular Weight: 557.42 g/mol
• Exact Mass: 556.03
• IUPAC Name: methyl 2-[(2S)-2-(4-bromophenyl)-3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: COC(=O)c1sc(N2C(=O)C(=O)C(=C(O)c3ccc(OC)cc3C)[C@@H]2c2ccc(Br)cc2)nc1C
• InChI: InChI=1S/C25H21BrN2O6S/c1-12-11-16(33-3)9-10-17(12)20(29)18-19(14-5-7-15(26)8-6-14)28(23(31)21(18)30)25-27-13(2)22(35-25)24(32)34-4/h5-11,19,29H,1-4H3/t19-/m0/s1
• InChIKey: HJGDGNKHLYDONR-IBGZPJMESA-N
• XLogP: 4.94
• TPSA: 106.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.42
LogP ≤ 5	4.94
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-[(2S)-2-(4-bromophenyl)-3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of methyl 2-[(2S)-2-(4-bromophenyl)-3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 94483634) is methyl 2-[(2S)-2-(4-bromophenyl)-3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

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

The canonical SMILES for methyl 2-[(2S)-2-(4-bromophenyl)-3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is COC(=O)c1sc(N2C(=O)C(=O)C(=C(O)c3ccc(OC)cc3C)[C@@H]2c2ccc(Br)cc2)nc1C.

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

The InChIKey is HJGDGNKHLYDONR-IBGZPJMESA-N. The full InChI is InChI=1S/C25H21BrN2O6S/c1-12-11-16(33-3)9-10-17(12)20(29)18-19(14-5-7-15(26)8-6-14)28(23(31)21(18)30)25-27-13(2)22(35-25)24(32)34-4/h5-11,19,29H,1-4H3/t19-/m0/s1.

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

methyl 2-[(2S)-2-(4-bromophenyl)-3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 557.42 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(2S)-2-(4-bromophenyl)-3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 94483634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).