1-[5-fluoro-4-oxo-5-(trifluoromethyl)-1,3-thiazolidin-2-ylidene]-3-[3-(trifluoromethyl)phenyl]urea

C12H6F7N3O2S — CID 135517834

IUPAC1-[5-fluoro-4-oxo-5-(trifluoromethyl)-1,3-thiazolidin-2-ylidene]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(N=C1NC(=O)C(F)(C(F)(F)F)S1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H6F7N3O2S/c13-10(12(17,18)19)7(23)21-9(25-10)22-8(24)20-6-3-1-2-5(4-6)11(14,15)16/h1-4H,(H2,20,21,22,23,24)
InChIKeyZJEUMCUVWHWNLF-UHFFFAOYSA-N
MW389.25 g/mol
LogP3.68
Rot. Bonds1

About 1-[5-fluoro-4-oxo-5-(trifluoromethyl)-1,3-thiazolidin-2-ylidene]-3-[3-(trifluoromethyl)phenyl]urea

1-[5-fluoro-4-oxo-5-(trifluoromethyl)-1,3-thiazolidin-2-ylidene]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 135517834) has the molecular formula C12H6F7N3O2S and a molecular weight of 389.25 g/mol. Its IUPAC name is 1-[5-fluoro-4-oxo-5-(trifluoromethyl)-1,3-thiazolidin-2-ylidene]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[5-fluoro-4-oxo-5-(trifluoromethyl)-1,3-thiazolidin-2-ylidene]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID135517834
Molecular FormulaC12H6F7N3O2S
Molecular Weight389.25 g/mol
Exact Mass389.01
IUPAC Name1-[5-fluoro-4-oxo-5-(trifluoromethyl)-1,3-thiazolidin-2-ylidene]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(N=C1NC(=O)C(F)(C(F)(F)F)S1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H6F7N3O2S/c13-10(12(17,18)19)7(23)21-9(25-10)22-8(24)20-6-3-1-2-5(4-6)11(14,15)16/h1-4H,(H2,20,21,22,23,24)
InChIKeyZJEUMCUVWHWNLF-UHFFFAOYSA-N
XLogP3.68
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.25
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1-[5-fluoro-4-oxo-5-(trifluoromethyl)-1,3-thiazolidin-2-ylidene]-3-[3-(trifluoromethyl)phenyl]urea with MolForge

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

Launch Full Analysis

Related Compounds

2-[(5R)-2,4-dioxo-1,3-thiazolidin-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1300512
(1Z)-1-(1-phenylpyridazin-4-ylidene)-3-[3-(trifluoromethyl)phenyl]urea
CID 21246254
1-hydroxy-3-[3-(trifluoromethyl)phenyl]urea
CID 4106892
1-N,4-N-bis[3-(trifluoromethyl)phenyl]cyclohexane-1,4-dicarboxamide
CID 17197875
N-[3-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide
CID 110691166
2-[(2E,5R)-2-(cyclooctylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 135589758
N'-(2,6-difluorophenyl)-N-[3-(trifluoromethyl)phenyl]oxamide
CID 108501381
N-[3-(trifluoromethyl)phenyl]-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide
CID 2359720
3,3-difluoro-N-[3-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide
CID 155823176
1-phenyl-N-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 2526231
2,4-dioxo-N-[3-(trifluoromethyl)phenyl]bicyclo[3.2.1]octane-3-carboxamide
CID 11587867
2-[(2E)-4-oxo-2-[(E)-(2-oxo-1,3-thiazolidin-4-ylidene)hydrazinylidene]-1,3-thiazolidin-5-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 135881394

Frequently Asked Questions

What is the IUPAC name of 1-[5-fluoro-4-oxo-5-(trifluoromethyl)-1,3-thiazolidin-2-ylidene]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[5-fluoro-4-oxo-5-(trifluoromethyl)-1,3-thiazolidin-2-ylidene]-3-[3-(trifluoromethyl)phenyl]urea (CID 135517834) is 1-[5-fluoro-4-oxo-5-(trifluoromethyl)-1,3-thiazolidin-2-ylidene]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[5-fluoro-4-oxo-5-(trifluoromethyl)-1,3-thiazolidin-2-ylidene]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[5-fluoro-4-oxo-5-(trifluoromethyl)-1,3-thiazolidin-2-ylidene]-3-[3-(trifluoromethyl)phenyl]urea is O=C(N=C1NC(=O)C(F)(C(F)(F)F)S1)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[5-fluoro-4-oxo-5-(trifluoromethyl)-1,3-thiazolidin-2-ylidene]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is ZJEUMCUVWHWNLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F7N3O2S/c13-10(12(17,18)19)7(23)21-9(25-10)22-8(24)20-6-3-1-2-5(4-6)11(14,15)16/h1-4H,(H2,20,21,22,23,24).
What are the key properties of 1-[5-fluoro-4-oxo-5-(trifluoromethyl)-1,3-thiazolidin-2-ylidene]-3-[3-(trifluoromethyl)phenyl]urea?
1-[5-fluoro-4-oxo-5-(trifluoromethyl)-1,3-thiazolidin-2-ylidene]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 389.25 g/mol, XLogP of 3.68, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-fluoro-4-oxo-5-(trifluoromethyl)-1,3-thiazolidin-2-ylidene]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 135517834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).