(5E)-5-[[2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-3-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C25H19ClFNO2S2 — CID 50871393

About (5E)-5-[[2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-3-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[[2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-3-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 50871393) has the molecular formula C25H19ClFNO2S2 and a molecular weight of 484.02 g/mol. Its IUPAC name is (5E)-5-[[2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-3-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-3-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 50871393
• Molecular Formula: C25H19ClFNO2S2
• Molecular Weight: 484.02 g/mol
• Exact Mass: 483.05
• IUPAC Name: (5E)-5-[[2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-3-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: Cc1ccc(N2C(=O)/C(=C\c3ccccc3OCc3c(F)cccc3Cl)SC2=S)c(C)c1
• InChI: InChI=1S/C25H19ClFNO2S2/c1-15-10-11-21(16(2)12-15)28-24(29)23(32-25(28)31)13-17-6-3-4-9-22(17)30-14-18-19(26)7-5-8-20(18)27/h3-13H,14H2,1-2H3/b23-13+
• InChIKey: CDQLUHCPOJRQQV-YDZHTSKRSA-N
• XLogP: 7.08
• TPSA: 29.54 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.02
LogP ≤ 5	7.08
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 (5E)-5-[[2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-3-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-3-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 50871393) is (5E)-5-[[2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-3-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-5-[[2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-3-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-5-[[2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-3-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccc(N2C(=O)/C(=C\c3ccccc3OCc3c(F)cccc3Cl)SC2=S)c(C)c1.

What is the InChIKey of (5E)-5-[[2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-3-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is CDQLUHCPOJRQQV-YDZHTSKRSA-N. The full InChI is InChI=1S/C25H19ClFNO2S2/c1-15-10-11-21(16(2)12-15)28-24(29)23(32-25(28)31)13-17-6-3-4-9-22(17)30-14-18-19(26)7-5-8-20(18)27/h3-13H,14H2,1-2H3/b23-13+.

What are the key properties of (5E)-5-[[2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-3-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?

(5E)-5-[[2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-3-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 484.02 g/mol, XLogP of 7.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-3-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 50871393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).