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

C26H24N2O7S — CID 6123464

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

methyl 2-[(3E)-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-2-(4-hydroxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 6123464) has the molecular formula C26H24N2O7S and a molecular weight of 508.55 g/mol. Its IUPAC name is methyl 2-[(3E)-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-2-(4-hydroxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[(3E)-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-2-(4-hydroxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 6123464
• Molecular Formula: C26H24N2O7S
• Molecular Weight: 508.55 g/mol
• Exact Mass: 508.13
• IUPAC Name: methyl 2-[(3E)-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-2-(4-hydroxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3cc(C)ccc3C)C2c2ccc(O)c(OC)c2)nc1C
• InChI: InChI=1S/C26H24N2O7S/c1-12-6-7-13(2)16(10-12)21(30)19-20(15-8-9-17(29)18(11-15)34-4)28(24(32)22(19)31)26-27-14(3)23(36-26)25(33)35-5/h6-11,20,29-30H,1-5H3/b21-19+
• InChIKey: ZBOQACXSESDDKQ-XUTLUUPISA-N
• XLogP: 4.20
• TPSA: 126.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.55
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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)-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-2-(4-hydroxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of methyl 2-[(3E)-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-2-(4-hydroxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 6123464) is methyl 2-[(3E)-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-2-(4-hydroxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

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

The canonical SMILES for methyl 2-[(3E)-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-2-(4-hydroxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3cc(C)ccc3C)C2c2ccc(O)c(OC)c2)nc1C.

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

The InChIKey is ZBOQACXSESDDKQ-XUTLUUPISA-N. The full InChI is InChI=1S/C26H24N2O7S/c1-12-6-7-13(2)16(10-12)21(30)19-20(15-8-9-17(29)18(11-15)34-4)28(24(32)22(19)31)26-27-14(3)23(36-26)25(33)35-5/h6-11,20,29-30H,1-5H3/b21-19+.

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

methyl 2-[(3E)-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-2-(4-hydroxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 508.55 g/mol, XLogP of 4.20, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(3E)-3-[(2,5-dimethylphenyl)-hydroxymethylidene]-2-(4-hydroxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 6123464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).