(5E)-5-[[5-(azepan-1-yl)furan-2-yl]methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one

C20H20FN3O2S — CID 135894146

IUPAC(5E)-5-[[5-(azepan-1-yl)furan-2-yl]methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
SMILESO=C1N/C(=N/c2ccc(F)cc2)S/C1=C/c1ccc(N2CCCCCC2)o1
InChIInChI=1S/C20H20FN3O2S/c21-14-5-7-15(8-6-14)22-20-23-19(25)17(27-20)13-16-9-10-18(26-16)24-11-3-1-2-4-12-24/h5-10,13H,1-4,11-12H2,(H,22,23,25)/b17-13+
InChIKeyIBPPVKBJZSDADR-GHRIWEEISA-N
MW385.46 g/mol
LogP4.69
Rot. Bonds3

About (5E)-5-[[5-(azepan-1-yl)furan-2-yl]methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one

(5E)-5-[[5-(azepan-1-yl)furan-2-yl]methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one (PubChem CID 135894146) has the molecular formula C20H20FN3O2S and a molecular weight of 385.46 g/mol. Its IUPAC name is (5E)-5-[[5-(azepan-1-yl)furan-2-yl]methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[[5-(azepan-1-yl)furan-2-yl]methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
PubChem CID135894146
Molecular FormulaC20H20FN3O2S
Molecular Weight385.46 g/mol
Exact Mass385.13
IUPAC Name(5E)-5-[[5-(azepan-1-yl)furan-2-yl]methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
SMILESO=C1N/C(=N/c2ccc(F)cc2)S/C1=C/c1ccc(N2CCCCCC2)o1
InChIInChI=1S/C20H20FN3O2S/c21-14-5-7-15(8-6-14)22-20-23-19(25)17(27-20)13-16-9-10-18(26-16)24-11-3-1-2-4-12-24/h5-10,13H,1-4,11-12H2,(H,22,23,25)/b17-13+
InChIKeyIBPPVKBJZSDADR-GHRIWEEISA-N
XLogP4.69
TPSA57.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_C(13)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (5E)-5-[[5-(azepan-1-yl)furan-2-yl]methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[5-(azepan-1-yl)furan-2-yl]methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[[5-(azepan-1-yl)furan-2-yl]methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one (CID 135894146) is (5E)-5-[[5-(azepan-1-yl)furan-2-yl]methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[[5-(azepan-1-yl)furan-2-yl]methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[[5-(azepan-1-yl)furan-2-yl]methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one is O=C1N/C(=N/c2ccc(F)cc2)S/C1=C/c1ccc(N2CCCCCC2)o1.
What is the InChIKey of (5E)-5-[[5-(azepan-1-yl)furan-2-yl]methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one?
The InChIKey is IBPPVKBJZSDADR-GHRIWEEISA-N. The full InChI is InChI=1S/C20H20FN3O2S/c21-14-5-7-15(8-6-14)22-20-23-19(25)17(27-20)13-16-9-10-18(26-16)24-11-3-1-2-4-12-24/h5-10,13H,1-4,11-12H2,(H,22,23,25)/b17-13+.
What are the key properties of (5E)-5-[[5-(azepan-1-yl)furan-2-yl]methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one?
(5E)-5-[[5-(azepan-1-yl)furan-2-yl]methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 385.46 g/mol, XLogP of 4.69, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[5-(azepan-1-yl)furan-2-yl]methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 135894146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).