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

C26H20BrFN2O4S — CID 4764584

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

3-[[5-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (PubChem CID 4764584) has the molecular formula C26H20BrFN2O4S and a molecular weight of 555.43 g/mol. Its IUPAC name is 3-[[5-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

Molecular Properties

• Compound Name: 3-[[5-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
• PubChem CID: 4764584
• Molecular Formula: C26H20BrFN2O4S
• Molecular Weight: 555.43 g/mol
• Exact Mass: 554.03
• IUPAC Name: 3-[[5-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
• SMILES: CCN1C(=O)C(=Cc2ccc(OCc3ccc(F)cc3)c(Br)c2)S/C1=N\c1cccc(C(=O)O)c1
• InChI: InChI=1S/C26H20BrFN2O4S/c1-2-30-24(31)23(35-26(30)29-20-5-3-4-18(14-20)25(32)33)13-17-8-11-22(21(27)12-17)34-15-16-6-9-19(28)10-7-16/h3-14H,2,15H2,1H3,(H,32,33)/b23-13?,29-26-
• InChIKey: OZVAGIBFZAINGK-DZFSJMIMSA-N
• XLogP: 6.49
• 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	555.43
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of 3-[[5-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (CID 4764584) is 3-[[5-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

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

The canonical SMILES for 3-[[5-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is CCN1C(=O)C(=Cc2ccc(OCc3ccc(F)cc3)c(Br)c2)S/C1=N\c1cccc(C(=O)O)c1.

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

The InChIKey is OZVAGIBFZAINGK-DZFSJMIMSA-N. The full InChI is InChI=1S/C26H20BrFN2O4S/c1-2-30-24(31)23(35-26(30)29-20-5-3-4-18(14-20)25(32)33)13-17-8-11-22(21(27)12-17)34-15-16-6-9-19(28)10-7-16/h3-14H,2,15H2,1H3,(H,32,33)/b23-13?,29-26-.

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

3-[[5-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid has a molecular weight of 555.43 g/mol, XLogP of 6.49, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 4764584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).