ethyl 2-chloro-5-[[2-[(5E)-5-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate

C28H20Br2Cl2N2O6S — CID 126160859

About ethyl 2-chloro-5-[[2-[(5E)-5-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate

ethyl 2-chloro-5-[[2-[(5E)-5-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate (PubChem CID 126160859) has the molecular formula C28H20Br2Cl2N2O6S and a molecular weight of 743.26 g/mol. Its IUPAC name is ethyl 2-chloro-5-[[2-[(5E)-5-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 2-chloro-5-[[2-[(5E)-5-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
• PubChem CID: 126160859
• Molecular Formula: C28H20Br2Cl2N2O6S
• Molecular Weight: 743.26 g/mol
• Exact Mass: 739.88
• IUPAC Name: ethyl 2-chloro-5-[[2-[(5E)-5-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
• SMILES: CCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3cc(Br)c(OCc4ccccc4Cl)c(Br)c3)C2=O)ccc1Cl
• InChI: InChI=1S/C28H20Br2Cl2N2O6S/c1-2-39-27(37)18-12-17(7-8-22(18)32)33-24(35)13-34-26(36)23(41-28(34)38)11-15-9-19(29)25(20(30)10-15)40-14-16-5-3-4-6-21(16)31/h3-12H,2,13-14H2,1H3,(H,33,35)/b23-11+
• InChIKey: PBKIRRJXNVVUDY-FOKLQQMPSA-N
• XLogP: 7.95
• TPSA: 102.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.26
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_B(16)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-5-[[2-[(5E)-5-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate?

The IUPAC name of ethyl 2-chloro-5-[[2-[(5E)-5-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate (CID 126160859) is ethyl 2-chloro-5-[[2-[(5E)-5-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate.

What is the SMILES notation for ethyl 2-chloro-5-[[2-[(5E)-5-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate?

The canonical SMILES for ethyl 2-chloro-5-[[2-[(5E)-5-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate is CCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3cc(Br)c(OCc4ccccc4Cl)c(Br)c3)C2=O)ccc1Cl.

What is the InChIKey of ethyl 2-chloro-5-[[2-[(5E)-5-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate?

The InChIKey is PBKIRRJXNVVUDY-FOKLQQMPSA-N. The full InChI is InChI=1S/C28H20Br2Cl2N2O6S/c1-2-39-27(37)18-12-17(7-8-22(18)32)33-24(35)13-34-26(36)23(41-28(34)38)11-15-9-19(29)25(20(30)10-15)40-14-16-5-3-4-6-21(16)31/h3-12H,2,13-14H2,1H3,(H,33,35)/b23-11+.

What are the key properties of ethyl 2-chloro-5-[[2-[(5E)-5-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate?

ethyl 2-chloro-5-[[2-[(5E)-5-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate has a molecular weight of 743.26 g/mol, XLogP of 7.95, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-chloro-5-[[2-[(5E)-5-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate is sourced from PubChem (CID 126160859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).