(5E)-5-[[3-bromo-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one

C25H19BrFIN2O2S — CID 126247737

About (5E)-5-[[3-bromo-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one

(5E)-5-[[3-bromo-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one (PubChem CID 126247737) has the molecular formula C25H19BrFIN2O2S and a molecular weight of 637.31 g/mol. Its IUPAC name is (5E)-5-[[3-bromo-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[3-bromo-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 126247737
• Molecular Formula: C25H19BrFIN2O2S
• Molecular Weight: 637.31 g/mol
• Exact Mass: 635.94
• IUPAC Name: (5E)-5-[[3-bromo-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
• SMILES: CCN1C(=O)/C(=C\c2ccc(OCc3ccc(I)cc3)c(Br)c2)S/C1=N\c1ccc(F)cc1
• InChI: InChI=1S/C25H19BrFIN2O2S/c1-2-30-24(31)23(33-25(30)29-20-10-6-18(27)7-11-20)14-17-5-12-22(21(26)13-17)32-15-16-3-8-19(28)9-4-16/h3-14H,2,15H2,1H3/b23-14+,29-25-
• InChIKey: OJTBNWMAMSKIEX-IQTNBBHXSA-N
• XLogP: 7.40
• TPSA: 41.90 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.31
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 (5E)-5-[[3-bromo-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[3-bromo-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one (CID 126247737) is (5E)-5-[[3-bromo-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-5-[[3-bromo-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one is CCN1C(=O)/C(=C\c2ccc(OCc3ccc(I)cc3)c(Br)c2)S/C1=N\c1ccc(F)cc1.

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

The InChIKey is OJTBNWMAMSKIEX-IQTNBBHXSA-N. The full InChI is InChI=1S/C25H19BrFIN2O2S/c1-2-30-24(31)23(33-25(30)29-20-10-6-18(27)7-11-20)14-17-5-12-22(21(26)13-17)32-15-16-3-8-19(28)9-4-16/h3-14H,2,15H2,1H3/b23-14+,29-25-.

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

(5E)-5-[[3-bromo-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 637.31 g/mol, XLogP of 7.40, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3-bromo-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 126247737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).