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

C28H24BrClN2O4S — CID 5016792

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

ethyl 3-[[5-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (PubChem CID 5016792) has the molecular formula C28H24BrClN2O4S and a molecular weight of 599.93 g/mol. Its IUPAC name is ethyl 3-[[5-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 3-[[5-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
• PubChem CID: 5016792
• Molecular Formula: C28H24BrClN2O4S
• Molecular Weight: 599.93 g/mol
• Exact Mass: 598.03
• IUPAC Name: ethyl 3-[[5-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
• SMILES: CCOC(=O)c1cccc(/N=C2\SC(=Cc3ccc(OCc4ccccc4Cl)c(Br)c3)C(=O)N2CC)c1
• InChI: InChI=1S/C28H24BrClN2O4S/c1-3-32-26(33)25(37-28(32)31-21-10-7-9-19(16-21)27(34)35-4-2)15-18-12-13-24(22(29)14-18)36-17-20-8-5-6-11-23(20)30/h5-16H,3-4,17H2,1-2H3/b25-15?,31-28-
• InChIKey: YSTDPTSTYYTBQR-UAXSOMEVSA-N
• XLogP: 7.48
• TPSA: 68.20 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.93
LogP ≤ 5	7.48
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-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?

The IUPAC name of ethyl 3-[[5-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (CID 5016792) is ethyl 3-[[5-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

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

The canonical SMILES for ethyl 3-[[5-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is CCOC(=O)c1cccc(/N=C2\SC(=Cc3ccc(OCc4ccccc4Cl)c(Br)c3)C(=O)N2CC)c1.

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

The InChIKey is YSTDPTSTYYTBQR-UAXSOMEVSA-N. The full InChI is InChI=1S/C28H24BrClN2O4S/c1-3-32-26(33)25(37-28(32)31-21-10-7-9-19(16-21)27(34)35-4-2)15-18-12-13-24(22(29)14-18)36-17-20-8-5-6-11-23(20)30/h5-16H,3-4,17H2,1-2H3/b25-15?,31-28-.

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

ethyl 3-[[5-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate has a molecular weight of 599.93 g/mol, XLogP of 7.48, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[5-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is sourced from PubChem (CID 5016792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).