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

C23H14ClF2NO2S2 — CID 2719618

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

(5E)-3-(3-chloro-4-fluorophenyl)-5-[[2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2719618) has the molecular formula C23H14ClF2NO2S2 and a molecular weight of 473.95 g/mol. Its IUPAC name is (5E)-3-(3-chloro-4-fluorophenyl)-5-[[2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-(3-chloro-4-fluorophenyl)-5-[[2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 2719618
• Molecular Formula: C23H14ClF2NO2S2
• Molecular Weight: 473.95 g/mol
• Exact Mass: 473.01
• IUPAC Name: (5E)-3-(3-chloro-4-fluorophenyl)-5-[[2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C\c2ccccc2OCc2ccc(F)cc2)SC(=S)N1c1ccc(F)c(Cl)c1
• InChI: InChI=1S/C23H14ClF2NO2S2/c24-18-12-17(9-10-19(18)26)27-22(28)21(31-23(27)30)11-15-3-1-2-4-20(15)29-13-14-5-7-16(25)8-6-14/h1-12H,13H2/b21-11+
• InChIKey: VNXKRPCGVFZUOD-SRZZPIQSSA-N
• XLogP: 6.60
• TPSA: 29.54 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.95
LogP ≤ 5	6.60
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)-3-(3-chloro-4-fluorophenyl)-5-[[2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-(3-chloro-4-fluorophenyl)-5-[[2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2719618) is (5E)-3-(3-chloro-4-fluorophenyl)-5-[[2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-3-(3-chloro-4-fluorophenyl)-5-[[2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C\c2ccccc2OCc2ccc(F)cc2)SC(=S)N1c1ccc(F)c(Cl)c1.

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

The InChIKey is VNXKRPCGVFZUOD-SRZZPIQSSA-N. The full InChI is InChI=1S/C23H14ClF2NO2S2/c24-18-12-17(9-10-19(18)26)27-22(28)21(31-23(27)30)11-15-3-1-2-4-20(15)29-13-14-5-7-16(25)8-6-14/h1-12H,13H2/b21-11+.

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

(5E)-3-(3-chloro-4-fluorophenyl)-5-[[2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 473.95 g/mol, XLogP of 6.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-(3-chloro-4-fluorophenyl)-5-[[2-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2719618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).