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

C26H24N2O8S — CID 98347206

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

methyl 2-[(2S,3E)-2-(3,4-dimethoxyphenyl)-3-[hydroxy-(3-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 98347206) has the molecular formula C26H24N2O8S and a molecular weight of 524.55 g/mol. Its IUPAC name is methyl 2-[(2S,3E)-2-(3,4-dimethoxyphenyl)-3-[hydroxy-(3-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[(2S,3E)-2-(3,4-dimethoxyphenyl)-3-[hydroxy-(3-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 98347206
• Molecular Formula: C26H24N2O8S
• Molecular Weight: 524.55 g/mol
• Exact Mass: 524.13
• IUPAC Name: methyl 2-[(2S,3E)-2-(3,4-dimethoxyphenyl)-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)[C@@H]2c2ccc(OC)c(OC)c2)nc1C
• InChI: InChI=1S/C26H24N2O8S/c1-13-23(25(32)36-5)37-26(27-13)28-20(14-9-10-17(34-3)18(12-14)35-4)19(22(30)24(28)31)21(29)15-7-6-8-16(11-15)33-2/h6-12,20,29H,1-5H3/b21-19+/t20-/m0/s1
• InChIKey: RLZNMNJPGBTIBB-NHFXJNLRSA-N
• XLogP: 3.89
• TPSA: 124.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.55
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of methyl 2-[(2S,3E)-2-(3,4-dimethoxyphenyl)-3-[hydroxy-(3-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 98347206) is methyl 2-[(2S,3E)-2-(3,4-dimethoxyphenyl)-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-[(2S,3E)-2-(3,4-dimethoxyphenyl)-3-[hydroxy-(3-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The canonical SMILES for methyl 2-[(2S,3E)-2-(3,4-dimethoxyphenyl)-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)[C@@H]2c2ccc(OC)c(OC)c2)nc1C.

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

The InChIKey is RLZNMNJPGBTIBB-NHFXJNLRSA-N. The full InChI is InChI=1S/C26H24N2O8S/c1-13-23(25(32)36-5)37-26(27-13)28-20(14-9-10-17(34-3)18(12-14)35-4)19(22(30)24(28)31)21(29)15-7-6-8-16(11-15)33-2/h6-12,20,29H,1-5H3/b21-19+/t20-/m0/s1.

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

methyl 2-[(2S,3E)-2-(3,4-dimethoxyphenyl)-3-[hydroxy-(3-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 524.55 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(2S,3E)-2-(3,4-dimethoxyphenyl)-3-[hydroxy-(3-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 98347206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).