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

C27H20Br2Cl2N2O4S — CID 4765822

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

ethyl 4-[[5-[[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (PubChem CID 4765822) has the molecular formula C27H20Br2Cl2N2O4S and a molecular weight of 699.25 g/mol. Its IUPAC name is ethyl 4-[[5-[[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[5-[[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
• PubChem CID: 4765822
• Molecular Formula: C27H20Br2Cl2N2O4S
• Molecular Weight: 699.25 g/mol
• Exact Mass: 695.89
• IUPAC Name: ethyl 4-[[5-[[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
• SMILES: CCOC(=O)c1ccc(/N=C2/SC(=Cc3cc(Br)c(OCc4ccc(Cl)c(Cl)c4)c(Br)c3)C(=O)N2C)cc1
• InChI: InChI=1S/C27H20Br2Cl2N2O4S/c1-3-36-26(35)17-5-7-18(8-6-17)32-27-33(2)25(34)23(38-27)13-16-10-19(28)24(20(29)11-16)37-14-15-4-9-21(30)22(31)12-15/h4-13H,3,14H2,1-2H3/b23-13?,32-27+
• InChIKey: OPUCORNDPYXGHU-YZMWIFJZSA-N
• XLogP: 8.51
• TPSA: 68.20 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.25
LogP ≤ 5	8.51
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 4-[[5-[[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?

The IUPAC name of ethyl 4-[[5-[[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (CID 4765822) is ethyl 4-[[5-[[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

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

The canonical SMILES for ethyl 4-[[5-[[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is CCOC(=O)c1ccc(/N=C2/SC(=Cc3cc(Br)c(OCc4ccc(Cl)c(Cl)c4)c(Br)c3)C(=O)N2C)cc1.

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

The InChIKey is OPUCORNDPYXGHU-YZMWIFJZSA-N. The full InChI is InChI=1S/C27H20Br2Cl2N2O4S/c1-3-36-26(35)17-5-7-18(8-6-17)32-27-33(2)25(34)23(38-27)13-16-10-19(28)24(20(29)11-16)37-14-15-4-9-21(30)22(31)12-15/h4-13H,3,14H2,1-2H3/b23-13?,32-27+.

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

ethyl 4-[[5-[[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate has a molecular weight of 699.25 g/mol, XLogP of 8.51, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[5-[[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is sourced from PubChem (CID 4765822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).