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

C25H21FN2O2S2 — CID 126339048

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

(5E)-3-[4-(dimethylamino)phenyl]-5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126339048) has the molecular formula C25H21FN2O2S2 and a molecular weight of 464.59 g/mol. Its IUPAC name is (5E)-3-[4-(dimethylamino)phenyl]-5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-[4-(dimethylamino)phenyl]-5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126339048
• Molecular Formula: C25H21FN2O2S2
• Molecular Weight: 464.59 g/mol
• Exact Mass: 464.10
• IUPAC Name: (5E)-3-[4-(dimethylamino)phenyl]-5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CN(C)c1ccc(N2C(=O)/C(=C\c3ccc(OCc4ccccc4F)cc3)SC2=S)cc1
• InChI: InChI=1S/C25H21FN2O2S2/c1-27(2)19-9-11-20(12-10-19)28-24(29)23(32-25(28)31)15-17-7-13-21(14-8-17)30-16-18-5-3-4-6-22(18)26/h3-15H,16H2,1-2H3/b23-15+
• InChIKey: SFIMLDGVSTUNMM-HZHRSRAPSA-N
• XLogP: 5.88
• TPSA: 32.78 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.59
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-[4-(dimethylamino)phenyl]-5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-[4-(dimethylamino)phenyl]-5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126339048) is (5E)-3-[4-(dimethylamino)phenyl]-5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-3-[4-(dimethylamino)phenyl]-5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CN(C)c1ccc(N2C(=O)/C(=C\c3ccc(OCc4ccccc4F)cc3)SC2=S)cc1.

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

The InChIKey is SFIMLDGVSTUNMM-HZHRSRAPSA-N. The full InChI is InChI=1S/C25H21FN2O2S2/c1-27(2)19-9-11-20(12-10-19)28-24(29)23(32-25(28)31)15-17-7-13-21(14-8-17)30-16-18-5-3-4-6-22(18)26/h3-15H,16H2,1-2H3/b23-15+.

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

(5E)-3-[4-(dimethylamino)phenyl]-5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 464.59 g/mol, XLogP of 5.88, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-[4-(dimethylamino)phenyl]-5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126339048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).