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

C15H11F4NO3S2 — CID 72654812

IUPAC4-[5-[[2-fluoro-4-(trifluoromethyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
SMILESO=C(O)CCCN1C(=O)C(=Cc2ccc(C(F)(F)F)cc2F)SC1=S
InChIInChI=1S/C15H11F4NO3S2/c16-10-7-9(15(17,18)19)4-3-8(10)6-11-13(23)20(14(24)25-11)5-1-2-12(21)22/h3-4,6-7H,1-2,5H2,(H,21,22)
InChIKeyVLXHPCSLNGSWQL-UHFFFAOYSA-N
MW393.38 g/mol
LogP3.91
Rot. Bonds5

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

4-[5-[[2-fluoro-4-(trifluoromethyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid (PubChem CID 72654812) has the molecular formula C15H11F4NO3S2 and a molecular weight of 393.38 g/mol. Its IUPAC name is 4-[5-[[2-fluoro-4-(trifluoromethyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid.

Molecular Properties

Compound Name4-[5-[[2-fluoro-4-(trifluoromethyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
PubChem CID72654812
Molecular FormulaC15H11F4NO3S2
Molecular Weight393.38 g/mol
Exact Mass393.01
IUPAC Name4-[5-[[2-fluoro-4-(trifluoromethyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
SMILESO=C(O)CCCN1C(=O)C(=Cc2ccc(C(F)(F)F)cc2F)SC1=S
InChIInChI=1S/C15H11F4NO3S2/c16-10-7-9(15(17,18)19)4-3-8(10)6-11-13(23)20(14(24)25-11)5-1-2-12(21)22/h3-4,6-7H,1-2,5H2,(H,21,22)
InChIKeyVLXHPCSLNGSWQL-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

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-[[5-[2-fluoro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 11431750
4-[5-[[2-fluoro-6-(trifluoromethyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 72654911
6-[(5Z)-5-[[5-[2-fluoro-5-(trifluoromethyl)phenyl]-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 11294956
4-[5-[(3-fluoro-2-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 72654817
6-[(5Z)-4-oxo-2-sulfanylidene-5-[[5-[4-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazolidin-3-yl]hexanoic acid
CID 11328864
4-[5-[(4-chloro-2-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 72655048
4-[(5Z)-5-(naphthalen-1-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 1363955
4-[5-[[2-(3,4-difluorophenoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 72654582
4-[(5Z)-4-oxo-5-(quinoxalin-6-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 6237434
4-[5-[(2-cyanophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 72655300

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[2-fluoro-4-(trifluoromethyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?
The IUPAC name of 4-[5-[[2-fluoro-4-(trifluoromethyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid (CID 72654812) is 4-[5-[[2-fluoro-4-(trifluoromethyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid.
What is the SMILES notation for 4-[5-[[2-fluoro-4-(trifluoromethyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?
The canonical SMILES for 4-[5-[[2-fluoro-4-(trifluoromethyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid is O=C(O)CCCN1C(=O)C(=Cc2ccc(C(F)(F)F)cc2F)SC1=S.
What is the InChIKey of 4-[5-[[2-fluoro-4-(trifluoromethyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?
The InChIKey is VLXHPCSLNGSWQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F4NO3S2/c16-10-7-9(15(17,18)19)4-3-8(10)6-11-13(23)20(14(24)25-11)5-1-2-12(21)22/h3-4,6-7H,1-2,5H2,(H,21,22).
What are the key properties of 4-[5-[[2-fluoro-4-(trifluoromethyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?
4-[5-[[2-fluoro-4-(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-4-(trifluoromethyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid is sourced from PubChem (CID 72654812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).