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

C37H38N2O7S — CID 4698477

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

ethyl 2-[4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,3-dioxo-5-(4-pentoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 4698477) has the molecular formula C37H38N2O7S and a molecular weight of 654.79 g/mol. Its IUPAC name is ethyl 2-[4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,3-dioxo-5-(4-pentoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,3-dioxo-5-(4-pentoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 4698477
• Molecular Formula: C37H38N2O7S
• Molecular Weight: 654.79 g/mol
• Exact Mass: 654.24
• IUPAC Name: ethyl 2-[4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,3-dioxo-5-(4-pentoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: CCCCCOc1ccc(C2C(=C(O)c3ccc(OCc4cccc(C)c4)cc3)C(=O)C(=O)N2c2nc(C)c(C(=O)OCC)s2)cc1
• InChI: InChI=1S/C37H38N2O7S/c1-5-7-8-20-45-28-16-12-26(13-17-28)31-30(33(41)35(42)39(31)37-38-24(4)34(47-37)36(43)44-6-2)32(40)27-14-18-29(19-15-27)46-22-25-11-9-10-23(3)21-25/h9-19,21,31,40H,5-8,20,22H2,1-4H3
• InChIKey: DLKULYYXTHIYED-UHFFFAOYSA-N
• XLogP: 7.71
• TPSA: 115.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.79
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,3-dioxo-5-(4-pentoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of ethyl 2-[4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,3-dioxo-5-(4-pentoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 4698477) is ethyl 2-[4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,3-dioxo-5-(4-pentoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

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

The canonical SMILES for ethyl 2-[4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,3-dioxo-5-(4-pentoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is CCCCCOc1ccc(C2C(=C(O)c3ccc(OCc4cccc(C)c4)cc3)C(=O)C(=O)N2c2nc(C)c(C(=O)OCC)s2)cc1.

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

The InChIKey is DLKULYYXTHIYED-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38N2O7S/c1-5-7-8-20-45-28-16-12-26(13-17-28)31-30(33(41)35(42)39(31)37-38-24(4)34(47-37)36(43)44-6-2)32(40)27-14-18-29(19-15-27)46-22-25-11-9-10-23(3)21-25/h9-19,21,31,40H,5-8,20,22H2,1-4H3.

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

ethyl 2-[4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,3-dioxo-5-(4-pentoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 654.79 g/mol, XLogP of 7.71, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,3-dioxo-5-(4-pentoxyphenyl)pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 4698477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).