(5Z)-5-[[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2-(4-chlorophenyl)imino-3-propyl-1,3-thiazolidin-4-one

C26H21BrClFN2O2S — CID 126087465

About (5Z)-5-[[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2-(4-chlorophenyl)imino-3-propyl-1,3-thiazolidin-4-one

(5Z)-5-[[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2-(4-chlorophenyl)imino-3-propyl-1,3-thiazolidin-4-one (PubChem CID 126087465) has the molecular formula C26H21BrClFN2O2S and a molecular weight of 559.89 g/mol. Its IUPAC name is (5Z)-5-[[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2-(4-chlorophenyl)imino-3-propyl-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2-(4-chlorophenyl)imino-3-propyl-1,3-thiazolidin-4-one
• PubChem CID: 126087465
• Molecular Formula: C26H21BrClFN2O2S
• Molecular Weight: 559.89 g/mol
• Exact Mass: 558.02
• IUPAC Name: (5Z)-5-[[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2-(4-chlorophenyl)imino-3-propyl-1,3-thiazolidin-4-one
• SMILES: CCCN1C(=O)/C(=C/c2ccc(OCc3cccc(F)c3)c(Br)c2)S/C1=N/c1ccc(Cl)cc1
• InChI: InChI=1S/C26H21BrClFN2O2S/c1-2-12-31-25(32)24(34-26(31)30-21-9-7-19(28)8-10-21)15-17-6-11-23(22(27)14-17)33-16-18-4-3-5-20(29)13-18/h3-11,13-15H,2,12,16H2,1H3/b24-15-,30-26+
• InChIKey: OPNCMITUDPAQOY-NVFNVMDFSA-N
• XLogP: 7.83
• TPSA: 41.90 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.89
LogP ≤ 5	7.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 (5Z)-5-[[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2-(4-chlorophenyl)imino-3-propyl-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2-(4-chlorophenyl)imino-3-propyl-1,3-thiazolidin-4-one (CID 126087465) is (5Z)-5-[[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2-(4-chlorophenyl)imino-3-propyl-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-[[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2-(4-chlorophenyl)imino-3-propyl-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2-(4-chlorophenyl)imino-3-propyl-1,3-thiazolidin-4-one is CCCN1C(=O)/C(=C/c2ccc(OCc3cccc(F)c3)c(Br)c2)S/C1=N/c1ccc(Cl)cc1.

What is the InChIKey of (5Z)-5-[[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2-(4-chlorophenyl)imino-3-propyl-1,3-thiazolidin-4-one?

The InChIKey is OPNCMITUDPAQOY-NVFNVMDFSA-N. The full InChI is InChI=1S/C26H21BrClFN2O2S/c1-2-12-31-25(32)24(34-26(31)30-21-9-7-19(28)8-10-21)15-17-6-11-23(22(27)14-17)33-16-18-4-3-5-20(29)13-18/h3-11,13-15H,2,12,16H2,1H3/b24-15-,30-26+.

What are the key properties of (5Z)-5-[[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2-(4-chlorophenyl)imino-3-propyl-1,3-thiazolidin-4-one?

(5Z)-5-[[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2-(4-chlorophenyl)imino-3-propyl-1,3-thiazolidin-4-one has a molecular weight of 559.89 g/mol, XLogP of 7.83, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[3-bromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2-(4-chlorophenyl)imino-3-propyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 126087465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).