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

C27H26N2O8S — CID 98387834

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

methyl 2-[(2R,3E)-2-(2,4-dimethoxyphenyl)-3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 98387834) has the molecular formula C27H26N2O8S and a molecular weight of 538.58 g/mol. Its IUPAC name is methyl 2-[(2R,3E)-2-(2,4-dimethoxyphenyl)-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-[(2R,3E)-2-(2,4-dimethoxyphenyl)-3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 98387834
• Molecular Formula: C27H26N2O8S
• Molecular Weight: 538.58 g/mol
• Exact Mass: 538.14
• IUPAC Name: methyl 2-[(2R,3E)-2-(2,4-dimethoxyphenyl)-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(OC)cc2OC)nc1C
• InChI: InChI=1S/C27H26N2O8S/c1-13-11-15(34-3)7-9-17(13)22(30)20-21(18-10-8-16(35-4)12-19(18)36-5)29(25(32)23(20)31)27-28-14(2)24(38-27)26(33)37-6/h7-12,21,30H,1-6H3/b22-20+/t21-/m1/s1
• InChIKey: VITMCOQFVXCCJZ-JBCNATCCSA-N
• XLogP: 4.20
• TPSA: 124.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.58
LogP ≤ 5	4.20
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-[(2R,3E)-2-(2,4-dimethoxyphenyl)-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-[(2R,3E)-2-(2,4-dimethoxyphenyl)-3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 98387834) is methyl 2-[(2R,3E)-2-(2,4-dimethoxyphenyl)-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-[(2R,3E)-2-(2,4-dimethoxyphenyl)-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-[(2R,3E)-2-(2,4-dimethoxyphenyl)-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(OC)cc2OC)nc1C.

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

The InChIKey is VITMCOQFVXCCJZ-JBCNATCCSA-N. The full InChI is InChI=1S/C27H26N2O8S/c1-13-11-15(34-3)7-9-17(13)22(30)20-21(18-10-8-16(35-4)12-19(18)36-5)29(25(32)23(20)31)27-28-14(2)24(38-27)26(33)37-6/h7-12,21,30H,1-6H3/b22-20+/t21-/m1/s1.

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

methyl 2-[(2R,3E)-2-(2,4-dimethoxyphenyl)-3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 538.58 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(2R,3E)-2-(2,4-dimethoxyphenyl)-3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 98387834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).