methyl 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

C36H36N2O7S — CID 4698476

About methyl 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

methyl 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 4698476) has the molecular formula C36H36N2O7S and a molecular weight of 640.76 g/mol. Its IUPAC name is methyl 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: methyl 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: 4698476
• Molecular Formula: C36H36N2O7S
• Molecular Weight: 640.76 g/mol
• Exact Mass: 640.22
• IUPAC Name: methyl 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)OC)s2)cc1
• InChI: InChI=1S/C36H36N2O7S/c1-5-6-7-19-44-27-15-11-25(12-16-27)30-29(32(40)34(41)38(30)36-37-23(3)33(46-36)35(42)43-4)31(39)26-13-17-28(18-14-26)45-21-24-10-8-9-22(2)20-24/h8-18,20,30,39H,5-7,19,21H2,1-4H3
• InChIKey: PETALAJIAZWKJI-UHFFFAOYSA-N
• XLogP: 7.32
• TPSA: 115.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.76
LogP ≤ 5	7.32
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 methyl 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 methyl 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 4698476) is methyl 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 methyl 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 methyl 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)OC)s2)cc1.

What is the InChIKey of methyl 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 PETALAJIAZWKJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N2O7S/c1-5-6-7-19-44-27-15-11-25(12-16-27)30-29(32(40)34(41)38(30)36-37-23(3)33(46-36)35(42)43-4)31(39)26-13-17-28(18-14-26)45-21-24-10-8-9-22(2)20-24/h8-18,20,30,39H,5-7,19,21H2,1-4H3.

What are the key properties of methyl 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?

methyl 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 640.76 g/mol, XLogP of 7.32, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 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 4698476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).