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

C25H18BrFN2O4S — CID 21228368

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

4-[[(5Z)-5-[[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (PubChem CID 21228368) has the molecular formula C25H18BrFN2O4S and a molecular weight of 541.40 g/mol. Its IUPAC name is 4-[[(5Z)-5-[[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[(5Z)-5-[[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
• PubChem CID: 21228368
• Molecular Formula: C25H18BrFN2O4S
• Molecular Weight: 541.40 g/mol
• Exact Mass: 540.02
• IUPAC Name: 4-[[(5Z)-5-[[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
• SMILES: CN1C(=O)/C(=C/c2ccc(OCc3cccc(F)c3)c(Br)c2)S/C1=N/c1ccc(C(=O)O)cc1
• InChI: InChI=1S/C25H18BrFN2O4S/c1-29-23(30)22(34-25(29)28-19-8-6-17(7-9-19)24(31)32)13-15-5-10-21(20(26)12-15)33-14-16-3-2-4-18(27)11-16/h2-13H,14H2,1H3,(H,31,32)/b22-13-,28-25+
• InChIKey: IQAHRTNYLXJGRS-SILRWXEESA-N
• XLogP: 6.10
• TPSA: 79.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.40
LogP ≤ 5	6.10
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 4-[[(5Z)-5-[[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?

The IUPAC name of 4-[[(5Z)-5-[[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (CID 21228368) is 4-[[(5Z)-5-[[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

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

The canonical SMILES for 4-[[(5Z)-5-[[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is CN1C(=O)/C(=C/c2ccc(OCc3cccc(F)c3)c(Br)c2)S/C1=N/c1ccc(C(=O)O)cc1.

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

The InChIKey is IQAHRTNYLXJGRS-SILRWXEESA-N. The full InChI is InChI=1S/C25H18BrFN2O4S/c1-29-23(30)22(34-25(29)28-19-8-6-17(7-9-19)24(31)32)13-15-5-10-21(20(26)12-15)33-14-16-3-2-4-18(27)11-16/h2-13H,14H2,1H3,(H,31,32)/b22-13-,28-25+.

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

4-[[(5Z)-5-[[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid has a molecular weight of 541.40 g/mol, XLogP of 6.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(5Z)-5-[[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 21228368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).