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

C28H25BrN2O4S — CID 3966353

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

ethyl 3-[[5-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (PubChem CID 3966353) has the molecular formula C28H25BrN2O4S and a molecular weight of 565.49 g/mol. Its IUPAC name is ethyl 3-[[5-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 3-[[5-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
• PubChem CID: 3966353
• Molecular Formula: C28H25BrN2O4S
• Molecular Weight: 565.49 g/mol
• Exact Mass: 564.07
• IUPAC Name: ethyl 3-[[5-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
• SMILES: CCOC(=O)c1cccc(/N=C2\SC(=Cc3ccccc3OCc3ccc(Br)cc3)C(=O)N2CC)c1
• InChI: InChI=1S/C28H25BrN2O4S/c1-3-31-26(32)25(36-28(31)30-23-10-7-9-21(16-23)27(33)34-4-2)17-20-8-5-6-11-24(20)35-18-19-12-14-22(29)15-13-19/h5-17H,3-4,18H2,1-2H3/b25-17?,30-28-
• InChIKey: KIMSQMPGTPKUEV-WHWJCEGFSA-N
• XLogP: 6.83
• TPSA: 68.20 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.49
LogP ≤ 5	6.83
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-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?

The IUPAC name of ethyl 3-[[5-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (CID 3966353) is ethyl 3-[[5-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

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

The canonical SMILES for ethyl 3-[[5-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is CCOC(=O)c1cccc(/N=C2\SC(=Cc3ccccc3OCc3ccc(Br)cc3)C(=O)N2CC)c1.

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

The InChIKey is KIMSQMPGTPKUEV-WHWJCEGFSA-N. The full InChI is InChI=1S/C28H25BrN2O4S/c1-3-31-26(32)25(36-28(31)30-23-10-7-9-21(16-23)27(33)34-4-2)17-20-8-5-6-11-24(20)35-18-19-12-14-22(29)15-13-19/h5-17H,3-4,18H2,1-2H3/b25-17?,30-28-.

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

ethyl 3-[[5-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate has a molecular weight of 565.49 g/mol, XLogP of 6.83, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[5-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is sourced from PubChem (CID 3966353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).