methyl 4-[[5-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate

C29H25N3O5S — CID 4765278

About methyl 4-[[5-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate

methyl 4-[[5-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (PubChem CID 4765278) has the molecular formula C29H25N3O5S and a molecular weight of 527.60 g/mol. Its IUPAC name is methyl 4-[[5-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[5-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
• PubChem CID: 4765278
• Molecular Formula: C29H25N3O5S
• Molecular Weight: 527.60 g/mol
• Exact Mass: 527.15
• IUPAC Name: methyl 4-[[5-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
• SMILES: CCOc1cc(C=C2S/C(=N/c3ccc(C(=O)OC)cc3)N(C)C2=O)ccc1OCc1ccccc1C#N
• InChI: InChI=1S/C29H25N3O5S/c1-4-36-25-15-19(9-14-24(25)37-18-22-8-6-5-7-21(22)17-30)16-26-27(33)32(2)29(38-26)31-23-12-10-20(11-13-23)28(34)35-3/h5-16H,4,18H2,1-3H3/b26-16?,31-29+
• InChIKey: SPIYYWLUKFTLDF-OKKLIXRUSA-N
• XLogP: 5.56
• TPSA: 101.22 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.60
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?

The IUPAC name of methyl 4-[[5-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (CID 4765278) is methyl 4-[[5-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

What is the SMILES notation for methyl 4-[[5-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?

The canonical SMILES for methyl 4-[[5-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is CCOc1cc(C=C2S/C(=N/c3ccc(C(=O)OC)cc3)N(C)C2=O)ccc1OCc1ccccc1C#N.

What is the InChIKey of methyl 4-[[5-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?

The InChIKey is SPIYYWLUKFTLDF-OKKLIXRUSA-N. The full InChI is InChI=1S/C29H25N3O5S/c1-4-36-25-15-19(9-14-24(25)37-18-22-8-6-5-7-21(22)17-30)16-26-27(33)32(2)29(38-26)31-23-12-10-20(11-13-23)28(34)35-3/h5-16H,4,18H2,1-3H3/b26-16?,31-29+.

What are the key properties of methyl 4-[[5-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?

methyl 4-[[5-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate has a molecular weight of 527.60 g/mol, XLogP of 5.56, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[5-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is sourced from PubChem (CID 4765278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).