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

C26H20BrIN2O4S — CID 4772231

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

4-[[5-[[3-bromo-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (PubChem CID 4772231) has the molecular formula C26H20BrIN2O4S and a molecular weight of 663.33 g/mol. Its IUPAC name is 4-[[5-[[3-bromo-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[5-[[3-bromo-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
• PubChem CID: 4772231
• Molecular Formula: C26H20BrIN2O4S
• Molecular Weight: 663.33 g/mol
• Exact Mass: 661.94
• IUPAC Name: 4-[[5-[[3-bromo-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
• SMILES: CCN1C(=O)C(=Cc2ccc(OCc3ccc(I)cc3)c(Br)c2)S/C1=N\c1ccc(C(=O)O)cc1
• InChI: InChI=1S/C26H20BrIN2O4S/c1-2-30-24(31)23(35-26(30)29-20-10-6-18(7-11-20)25(32)33)14-17-5-12-22(21(27)13-17)34-15-16-3-8-19(28)9-4-16/h3-14H,2,15H2,1H3,(H,32,33)/b23-14?,29-26-
• InChIKey: NGEKSULYJNFAIK-OIGNSQSESA-N
• XLogP: 6.95
• TPSA: 79.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.33
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[[3-bromo-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?

The IUPAC name of 4-[[5-[[3-bromo-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (CID 4772231) is 4-[[5-[[3-bromo-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

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

The canonical SMILES for 4-[[5-[[3-bromo-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is CCN1C(=O)C(=Cc2ccc(OCc3ccc(I)cc3)c(Br)c2)S/C1=N\c1ccc(C(=O)O)cc1.

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

The InChIKey is NGEKSULYJNFAIK-OIGNSQSESA-N. The full InChI is InChI=1S/C26H20BrIN2O4S/c1-2-30-24(31)23(35-26(30)29-20-10-6-18(7-11-20)25(32)33)14-17-5-12-22(21(27)13-17)34-15-16-3-8-19(28)9-4-16/h3-14H,2,15H2,1H3,(H,32,33)/b23-14?,29-26-.

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

4-[[5-[[3-bromo-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid has a molecular weight of 663.33 g/mol, XLogP of 6.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-[[3-bromo-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 4772231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).