ethyl 3-[[5-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate

C28H23Cl3N2O4S — CID 5132753

About ethyl 3-[[5-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate

ethyl 3-[[5-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (PubChem CID 5132753) has the molecular formula C28H23Cl3N2O4S and a molecular weight of 589.93 g/mol. Its IUPAC name is ethyl 3-[[5-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 3-[[5-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
• PubChem CID: 5132753
• Molecular Formula: C28H23Cl3N2O4S
• Molecular Weight: 589.93 g/mol
• Exact Mass: 588.04
• IUPAC Name: ethyl 3-[[5-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
• SMILES: CCOC(=O)c1cccc(/N=C2\SC(=Cc3cc(Cl)ccc3OCc3ccc(Cl)cc3Cl)C(=O)N2CC)c1
• InChI: InChI=1S/C28H23Cl3N2O4S/c1-3-33-26(34)25(38-28(33)32-22-7-5-6-17(13-22)27(35)36-4-2)14-19-12-20(29)10-11-24(19)37-16-18-8-9-21(30)15-23(18)31/h5-15H,3-4,16H2,1-2H3/b25-14?,32-28-
• InChIKey: RGCGCOZUSLMTKH-AZYFZWCNSA-N
• XLogP: 8.03
• TPSA: 68.20 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.93
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?

The IUPAC name of ethyl 3-[[5-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (CID 5132753) is ethyl 3-[[5-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

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

The canonical SMILES for ethyl 3-[[5-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is CCOC(=O)c1cccc(/N=C2\SC(=Cc3cc(Cl)ccc3OCc3ccc(Cl)cc3Cl)C(=O)N2CC)c1.

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

The InChIKey is RGCGCOZUSLMTKH-AZYFZWCNSA-N. The full InChI is InChI=1S/C28H23Cl3N2O4S/c1-3-33-26(34)25(38-28(33)32-22-7-5-6-17(13-22)27(35)36-4-2)14-19-12-20(29)10-11-24(19)37-16-18-8-9-21(30)15-23(18)31/h5-15H,3-4,16H2,1-2H3/b25-14?,32-28-.

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

ethyl 3-[[5-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate has a molecular weight of 589.93 g/mol, XLogP of 8.03, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[5-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is sourced from PubChem (CID 5132753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).