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

C28H25ClN2O5S — CID 3256555

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

ethyl 3-[[5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (PubChem CID 3256555) has the molecular formula C28H25ClN2O5S and a molecular weight of 537.04 g/mol. Its IUPAC name is ethyl 3-[[5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 3-[[5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
• PubChem CID: 3256555
• Molecular Formula: C28H25ClN2O5S
• Molecular Weight: 537.04 g/mol
• Exact Mass: 536.12
• IUPAC Name: ethyl 3-[[5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
• SMILES: CCOC(=O)c1cccc(/N=C2/SC(=Cc3ccc(OCc4ccccc4Cl)c(OC)c3)C(=O)N2C)c1
• InChI: InChI=1S/C28H25ClN2O5S/c1-4-35-27(33)19-9-7-10-21(16-19)30-28-31(2)26(32)25(37-28)15-18-12-13-23(24(14-18)34-3)36-17-20-8-5-6-11-22(20)29/h5-16H,4,17H2,1-3H3/b25-15?,30-28+
• InChIKey: NNYVWOJVRPMDTC-JFKYBKTRSA-N
• XLogP: 6.34
• TPSA: 77.43 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.04
LogP ≤ 5	6.34
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 3-[[5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?

The IUPAC name of ethyl 3-[[5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (CID 3256555) is ethyl 3-[[5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

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

The canonical SMILES for ethyl 3-[[5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is CCOC(=O)c1cccc(/N=C2/SC(=Cc3ccc(OCc4ccccc4Cl)c(OC)c3)C(=O)N2C)c1.

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

The InChIKey is NNYVWOJVRPMDTC-JFKYBKTRSA-N. The full InChI is InChI=1S/C28H25ClN2O5S/c1-4-35-27(33)19-9-7-10-21(16-19)30-28-31(2)26(32)25(37-28)15-18-12-13-23(24(14-18)34-3)36-17-20-8-5-6-11-22(20)29/h5-16H,4,17H2,1-3H3/b25-15?,30-28+.

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

ethyl 3-[[5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate has a molecular weight of 537.04 g/mol, XLogP of 6.34, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is sourced from PubChem (CID 3256555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).