4-[5-[[2-fluoro-6-(trifluoromethyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid

C15H11F4NO3S2 — CID 72654911

IUPAC4-[5-[[2-fluoro-6-(trifluoromethyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
SMILESO=C(O)CCCN1C(=O)C(=Cc2c(F)cccc2C(F)(F)F)SC1=S
InChIInChI=1S/C15H11F4NO3S2/c16-10-4-1-3-9(15(17,18)19)8(10)7-11-13(23)20(14(24)25-11)6-2-5-12(21)22/h1,3-4,7H,2,5-6H2,(H,21,22)
InChIKeyQKZQLGOHTMDISJ-UHFFFAOYSA-N
MW393.38 g/mol
LogP3.91
Rot. Bonds5

About 4-[5-[[2-fluoro-6-(trifluoromethyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid

4-[5-[[2-fluoro-6-(trifluoromethyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid (PubChem CID 72654911) has the molecular formula C15H11F4NO3S2 and a molecular weight of 393.38 g/mol. Its IUPAC name is 4-[5-[[2-fluoro-6-(trifluoromethyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid.

Molecular Properties

Compound Name4-[5-[[2-fluoro-6-(trifluoromethyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
PubChem CID72654911
Molecular FormulaC15H11F4NO3S2
Molecular Weight393.38 g/mol
Exact Mass393.01
IUPAC Name4-[5-[[2-fluoro-6-(trifluoromethyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
SMILESO=C(O)CCCN1C(=O)C(=Cc2c(F)cccc2C(F)(F)F)SC1=S
InChIInChI=1S/C15H11F4NO3S2/c16-10-4-1-3-9(15(17,18)19)8(10)7-11-13(23)20(14(24)25-11)6-2-5-12(21)22/h1,3-4,7H,2,5-6H2,(H,21,22)
InChIKeyQKZQLGOHTMDISJ-UHFFFAOYSA-N
XLogP3.91
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.38
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

4-[5-[(3-fluoro-2-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 72654817
4-[5-[[2-fluoro-4-(trifluoromethyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 72654812
11-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid
CID 4514938
6-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 2788534
6-[(5Z)-5-[(2-chloro-6-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
CID 2188132
4-[(5Z)-5-(naphthalen-1-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 1363955
2-[(5E)-4-oxo-2-sulfanylidene-5-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-3-yl]acetic acid
CID 1207548
6-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]hexanoic acid
CID 2861318
ethyl 4-[(5Z)-5-[(2-chloro-6-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 19182403
6-[(5Z)-5-[[5-(2-fluorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 23474875
4-[(5E)-5-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 19199122
6-[(5E)-5-[[5-[5-fluoro-2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 58644696

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[2-fluoro-6-(trifluoromethyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?
The IUPAC name of 4-[5-[[2-fluoro-6-(trifluoromethyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid (CID 72654911) is 4-[5-[[2-fluoro-6-(trifluoromethyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid.
What is the SMILES notation for 4-[5-[[2-fluoro-6-(trifluoromethyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?
The canonical SMILES for 4-[5-[[2-fluoro-6-(trifluoromethyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid is O=C(O)CCCN1C(=O)C(=Cc2c(F)cccc2C(F)(F)F)SC1=S.
What is the InChIKey of 4-[5-[[2-fluoro-6-(trifluoromethyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?
The InChIKey is QKZQLGOHTMDISJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F4NO3S2/c16-10-4-1-3-9(15(17,18)19)8(10)7-11-13(23)20(14(24)25-11)6-2-5-12(21)22/h1,3-4,7H,2,5-6H2,(H,21,22).
What are the key properties of 4-[5-[[2-fluoro-6-(trifluoromethyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?
4-[5-[[2-fluoro-6-(trifluoromethyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid has a molecular weight of 393.38 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[2-fluoro-6-(trifluoromethyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid is sourced from PubChem (CID 72654911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).