5-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C24H17BrFNO2S2 — CID 4163952

About 5-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

5-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 4163952) has the molecular formula C24H17BrFNO2S2 and a molecular weight of 514.44 g/mol. Its IUPAC name is 5-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 4163952
• Molecular Formula: C24H17BrFNO2S2
• Molecular Weight: 514.44 g/mol
• Exact Mass: 512.99
• IUPAC Name: 5-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: Cc1ccccc1N1C(=O)C(=Cc2cc(Br)ccc2OCc2ccccc2F)SC1=S
• InChI: InChI=1S/C24H17BrFNO2S2/c1-15-6-2-5-9-20(15)27-23(28)22(31-24(27)30)13-17-12-18(25)10-11-21(17)29-14-16-7-3-4-8-19(16)26/h2-13H,14H2,1H3
• InChIKey: CHYXRQCKUSDOPN-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 29.54 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.44
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 5-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 4163952) is 5-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for 5-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccccc1N1C(=O)C(=Cc2cc(Br)ccc2OCc2ccccc2F)SC1=S.

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

The InChIKey is CHYXRQCKUSDOPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17BrFNO2S2/c1-15-6-2-5-9-20(15)27-23(28)22(31-24(27)30)13-17-12-18(25)10-11-21(17)29-14-16-7-3-4-8-19(16)26/h2-13H,14H2,1H3.

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

5-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 514.44 g/mol, XLogP of 6.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-3-(2-methylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 4163952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).