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

C40H36N2O8S — CID 4699326

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

ethyl 2-[3-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-(3-methoxy-4-phenylmethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 4699326) has the molecular formula C40H36N2O8S and a molecular weight of 704.80 g/mol. Its IUPAC name is ethyl 2-[3-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-(3-methoxy-4-phenylmethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[3-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-(3-methoxy-4-phenylmethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 4699326
• Molecular Formula: C40H36N2O8S
• Molecular Weight: 704.80 g/mol
• Exact Mass: 704.22
• IUPAC Name: ethyl 2-[3-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-(3-methoxy-4-phenylmethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: CCOC(=O)c1sc(N2C(=O)C(=O)C(=C(O)c3ccc(OCc4ccccc4C)cc3)C2c2ccc(OCc3ccccc3)c(OC)c2)nc1C
• InChI: InChI=1S/C40H36N2O8S/c1-5-48-39(46)37-25(3)41-40(51-37)42-34(28-17-20-31(32(21-28)47-4)50-22-26-12-7-6-8-13-26)33(36(44)38(42)45)35(43)27-15-18-30(19-16-27)49-23-29-14-10-9-11-24(29)2/h6-21,34,43H,5,22-23H2,1-4H3
• InChIKey: OKKHBVRBYZWWTB-UHFFFAOYSA-N
• XLogP: 7.73
• TPSA: 124.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.80
LogP ≤ 5	7.73
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 ethyl 2-[3-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-(3-methoxy-4-phenylmethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of ethyl 2-[3-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-(3-methoxy-4-phenylmethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 4699326) is ethyl 2-[3-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-(3-methoxy-4-phenylmethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

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

The canonical SMILES for ethyl 2-[3-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-(3-methoxy-4-phenylmethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(N2C(=O)C(=O)C(=C(O)c3ccc(OCc4ccccc4C)cc3)C2c2ccc(OCc3ccccc3)c(OC)c2)nc1C.

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

The InChIKey is OKKHBVRBYZWWTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36N2O8S/c1-5-48-39(46)37-25(3)41-40(51-37)42-34(28-17-20-31(32(21-28)47-4)50-22-26-12-7-6-8-13-26)33(36(44)38(42)45)35(43)27-15-18-30(19-16-27)49-23-29-14-10-9-11-24(29)2/h6-21,34,43H,5,22-23H2,1-4H3.

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

ethyl 2-[3-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-(3-methoxy-4-phenylmethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 704.80 g/mol, XLogP of 7.73, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[3-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-(3-methoxy-4-phenylmethoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 4699326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).