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

C34H32N2O8S — CID 6190764

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

ethyl 2-[(3E)-2-(3-ethoxy-4-hydroxyphenyl)-3-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 6190764) has the molecular formula C34H32N2O8S and a molecular weight of 628.70 g/mol. Its IUPAC name is ethyl 2-[(3E)-2-(3-ethoxy-4-hydroxyphenyl)-3-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[(3E)-2-(3-ethoxy-4-hydroxyphenyl)-3-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 6190764
• Molecular Formula: C34H32N2O8S
• Molecular Weight: 628.70 g/mol
• Exact Mass: 628.19
• IUPAC Name: ethyl 2-[(3E)-2-(3-ethoxy-4-hydroxyphenyl)-3-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OCc4cccc(C)c4)cc3)C2c2ccc(O)c(OCC)c2)nc1C
• InChI: InChI=1S/C34H32N2O8S/c1-5-42-26-17-23(12-15-25(26)37)28-27(30(39)32(40)36(28)34-35-20(4)31(45-34)33(41)43-6-2)29(38)22-10-13-24(14-11-22)44-18-21-9-7-8-19(3)16-21/h7-17,28,37-38H,5-6,18H2,1-4H3/b29-27+
• InChIKey: LCNYCRPBYUOSPB-ORIPQNMZSA-N
• XLogP: 6.25
• TPSA: 135.49 Ų
• H-Bond Donors: 2
• 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	6.25
H-Bond Donors ≤ 5	2
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-[(3E)-2-(3-ethoxy-4-hydroxyphenyl)-3-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of ethyl 2-[(3E)-2-(3-ethoxy-4-hydroxyphenyl)-3-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 6190764) is ethyl 2-[(3E)-2-(3-ethoxy-4-hydroxyphenyl)-3-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

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

The canonical SMILES for ethyl 2-[(3E)-2-(3-ethoxy-4-hydroxyphenyl)-3-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OCc4cccc(C)c4)cc3)C2c2ccc(O)c(OCC)c2)nc1C.

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

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

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

ethyl 2-[(3E)-2-(3-ethoxy-4-hydroxyphenyl)-3-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 628.70 g/mol, XLogP of 6.25, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(3E)-2-(3-ethoxy-4-hydroxyphenyl)-3-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 6190764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).