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

C29H27ClN2O5S — CID 4765222

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

ethyl 4-[[5-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (PubChem CID 4765222) has the molecular formula C29H27ClN2O5S and a molecular weight of 551.06 g/mol. Its IUPAC name is ethyl 4-[[5-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[5-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
• PubChem CID: 4765222
• Molecular Formula: C29H27ClN2O5S
• Molecular Weight: 551.06 g/mol
• Exact Mass: 550.13
• IUPAC Name: ethyl 4-[[5-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
• SMILES: CCOC(=O)c1ccc(/N=C2/SC(=Cc3ccc(OCc4cccc(Cl)c4)c(OCC)c3)C(=O)N2C)cc1
• InChI: InChI=1S/C29H27ClN2O5S/c1-4-35-25-16-19(9-14-24(25)37-18-20-7-6-8-22(30)15-20)17-26-27(33)32(3)29(38-26)31-23-12-10-21(11-13-23)28(34)36-5-2/h6-17H,4-5,18H2,1-3H3/b26-17?,31-29+
• InChIKey: WTRKWVMBAFGINR-WJQUAYRBSA-N
• XLogP: 6.73
• TPSA: 77.43 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.06
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of ethyl 4-[[5-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (CID 4765222) is ethyl 4-[[5-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

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

The canonical SMILES for ethyl 4-[[5-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is CCOC(=O)c1ccc(/N=C2/SC(=Cc3ccc(OCc4cccc(Cl)c4)c(OCC)c3)C(=O)N2C)cc1.

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

The InChIKey is WTRKWVMBAFGINR-WJQUAYRBSA-N. The full InChI is InChI=1S/C29H27ClN2O5S/c1-4-35-25-16-19(9-14-24(25)37-18-20-7-6-8-22(30)15-20)17-26-27(33)32(3)29(38-26)31-23-12-10-21(11-13-23)28(34)36-5-2/h6-17H,4-5,18H2,1-3H3/b26-17?,31-29+.

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

ethyl 4-[[5-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate has a molecular weight of 551.06 g/mol, XLogP of 6.73, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[5-[[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is sourced from PubChem (CID 4765222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).