(5Z)-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one

C24H14BrClF3NO2S2 — CID 126357847

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

(5Z)-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one (PubChem CID 126357847) has the molecular formula C24H14BrClF3NO2S2 and a molecular weight of 584.87 g/mol. Its IUPAC name is (5Z)-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
• PubChem CID: 126357847
• Molecular Formula: C24H14BrClF3NO2S2
• Molecular Weight: 584.87 g/mol
• Exact Mass: 582.93
• IUPAC Name: (5Z)-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C/c2ccc(OCc3ccccc3Cl)c(Br)c2)SC(=S)N1c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C24H14BrClF3NO2S2/c25-18-10-14(8-9-20(18)32-13-15-4-1-2-7-19(15)26)11-21-22(31)30(23(33)34-21)17-6-3-5-16(12-17)24(27,28)29/h1-12H,13H2/b21-11-
• InChIKey: WNXFZMHZBDOEPF-NHDPSOOVSA-N
• XLogP: 8.11
• TPSA: 29.54 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.87
LogP ≤ 5	8.11
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 (5Z)-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one (CID 126357847) is (5Z)-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one is O=C1/C(=C/c2ccc(OCc3ccccc3Cl)c(Br)c2)SC(=S)N1c1cccc(C(F)(F)F)c1.

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

The InChIKey is WNXFZMHZBDOEPF-NHDPSOOVSA-N. The full InChI is InChI=1S/C24H14BrClF3NO2S2/c25-18-10-14(8-9-20(18)32-13-15-4-1-2-7-19(15)26)11-21-22(31)30(23(33)34-21)17-6-3-5-16(12-17)24(27,28)29/h1-12H,13H2/b21-11-.

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

(5Z)-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one has a molecular weight of 584.87 g/mol, XLogP of 8.11, 5 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-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 126357847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).