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

C34H32N2O8S — CID 98338465

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

methyl 2-[(2S,3E)-2-(4-ethoxy-3-methoxyphenyl)-3-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 98338465) has the molecular formula C34H32N2O8S and a molecular weight of 628.70 g/mol. Its IUPAC name is methyl 2-[(2S,3E)-2-(4-ethoxy-3-methoxyphenyl)-3-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[(2S,3E)-2-(4-ethoxy-3-methoxyphenyl)-3-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 98338465
• Molecular Formula: C34H32N2O8S
• Molecular Weight: 628.70 g/mol
• Exact Mass: 628.19
• IUPAC Name: methyl 2-[(2S,3E)-2-(4-ethoxy-3-methoxyphenyl)-3-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: CCOc1ccc([C@H]2/C(=C(\O)c3ccc(OCc4ccccc4)c(C)c3)C(=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1OC
• InChI: InChI=1S/C34H32N2O8S/c1-6-43-25-15-12-22(17-26(25)41-4)28-27(30(38)32(39)36(28)34-35-20(3)31(45-34)33(40)42-5)29(37)23-13-14-24(19(2)16-23)44-18-21-10-8-7-9-11-21/h7-17,28,37H,6,18H2,1-5H3/b29-27+/t28-/m0/s1
• InChIKey: DKDFIBVSLPAKMF-TXTDGAROSA-N
• XLogP: 6.16
• TPSA: 124.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.70
LogP ≤ 5	6.16
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-(4-ethoxy-3-methoxyphenyl)-3-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of methyl 2-[(2S,3E)-2-(4-ethoxy-3-methoxyphenyl)-3-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 98338465) is methyl 2-[(2S,3E)-2-(4-ethoxy-3-methoxyphenyl)-3-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

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

The canonical SMILES for methyl 2-[(2S,3E)-2-(4-ethoxy-3-methoxyphenyl)-3-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is CCOc1ccc([C@H]2/C(=C(\O)c3ccc(OCc4ccccc4)c(C)c3)C(=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1OC.

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

The InChIKey is DKDFIBVSLPAKMF-TXTDGAROSA-N. The full InChI is InChI=1S/C34H32N2O8S/c1-6-43-25-15-12-22(17-26(25)41-4)28-27(30(38)32(39)36(28)34-35-20(3)31(45-34)33(40)42-5)29(37)23-13-14-24(19(2)16-23)44-18-21-10-8-7-9-11-21/h7-17,28,37H,6,18H2,1-5H3/b29-27+/t28-/m0/s1.

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

methyl 2-[(2S,3E)-2-(4-ethoxy-3-methoxyphenyl)-3-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 628.70 g/mol, XLogP of 6.16, 10 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-(4-ethoxy-3-methoxyphenyl)-3-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 98338465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).