5-[(2-fluorophenyl)methylidene]-2-sulfanylidene-3-[[3-(trifluoromethyl)anilino]methyl]-1,3-thiazolidin-4-one

C18H12F4N2OS2 — CID 171132175

IUPAC5-[(2-fluorophenyl)methylidene]-2-sulfanylidene-3-[[3-(trifluoromethyl)anilino]methyl]-1,3-thiazolidin-4-one
SMILESO=C1C(=Cc2ccccc2F)SC(=S)N1CNc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H12F4N2OS2/c19-14-7-2-1-4-11(14)8-15-16(25)24(17(26)27-15)10-23-13-6-3-5-12(9-13)18(20,21)22/h1-9,23H,10H2
InChIKeyHJQCEJXBRPMREJ-UHFFFAOYSA-N
MW412.43 g/mol
LogP5.12
Rot. Bonds4

About 5-[(2-fluorophenyl)methylidene]-2-sulfanylidene-3-[[3-(trifluoromethyl)anilino]methyl]-1,3-thiazolidin-4-one

5-[(2-fluorophenyl)methylidene]-2-sulfanylidene-3-[[3-(trifluoromethyl)anilino]methyl]-1,3-thiazolidin-4-one (PubChem CID 171132175) has the molecular formula C18H12F4N2OS2 and a molecular weight of 412.43 g/mol. Its IUPAC name is 5-[(2-fluorophenyl)methylidene]-2-sulfanylidene-3-[[3-(trifluoromethyl)anilino]methyl]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[(2-fluorophenyl)methylidene]-2-sulfanylidene-3-[[3-(trifluoromethyl)anilino]methyl]-1,3-thiazolidin-4-one
PubChem CID171132175
Molecular FormulaC18H12F4N2OS2
Molecular Weight412.43 g/mol
Exact Mass412.03
IUPAC Name5-[(2-fluorophenyl)methylidene]-2-sulfanylidene-3-[[3-(trifluoromethyl)anilino]methyl]-1,3-thiazolidin-4-one
SMILESO=C1C(=Cc2ccccc2F)SC(=S)N1CNc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H12F4N2OS2/c19-14-7-2-1-4-11(14)8-15-16(25)24(17(26)27-15)10-23-13-6-3-5-12(9-13)18(20,21)22/h1-9,23H,10H2
InChIKeyHJQCEJXBRPMREJ-UHFFFAOYSA-N
XLogP5.12
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.43
LogP ≤ 55.12
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

5-[(2-methoxyphenyl)methylidene]-3-[[3-(trifluoromethyl)anilino]methyl]-1,3-thiazolidine-2,4-dione
CID 4091963
2-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 16629161
6-[(5Z)-5-[(2-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]hexanamide
CID 16630855
2-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 16629154
2-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 16629136
(5E)-5-benzylidene-3-[(3-bromoanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5285221
4-[[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid
CID 1364276
2-[(5Z)-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 16629169
5-[(4-methoxyphenyl)methylidene]-3-[[3-(trifluoromethyl)anilino]methyl]-1,3-thiazolidine-2,4-dione
CID 3097394
5-[[4-(dimethylamino)phenyl]methylidene]-3-[[3-(trifluoromethyl)anilino]methyl]-1,3-thiazolidine-2,4-dione
CID 5111310
2-[[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]propanoic acid
CID 16629473
(5E)-5-[(2-fluorophenyl)methylidene]-3-(piperidin-1-ium-1-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2244231

Frequently Asked Questions

What is the IUPAC name of 5-[(2-fluorophenyl)methylidene]-2-sulfanylidene-3-[[3-(trifluoromethyl)anilino]methyl]-1,3-thiazolidin-4-one?
The IUPAC name of 5-[(2-fluorophenyl)methylidene]-2-sulfanylidene-3-[[3-(trifluoromethyl)anilino]methyl]-1,3-thiazolidin-4-one (CID 171132175) is 5-[(2-fluorophenyl)methylidene]-2-sulfanylidene-3-[[3-(trifluoromethyl)anilino]methyl]-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[(2-fluorophenyl)methylidene]-2-sulfanylidene-3-[[3-(trifluoromethyl)anilino]methyl]-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[(2-fluorophenyl)methylidene]-2-sulfanylidene-3-[[3-(trifluoromethyl)anilino]methyl]-1,3-thiazolidin-4-one is O=C1C(=Cc2ccccc2F)SC(=S)N1CNc1cccc(C(F)(F)F)c1.
What is the InChIKey of 5-[(2-fluorophenyl)methylidene]-2-sulfanylidene-3-[[3-(trifluoromethyl)anilino]methyl]-1,3-thiazolidin-4-one?
The InChIKey is HJQCEJXBRPMREJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F4N2OS2/c19-14-7-2-1-4-11(14)8-15-16(25)24(17(26)27-15)10-23-13-6-3-5-12(9-13)18(20,21)22/h1-9,23H,10H2.
What are the key properties of 5-[(2-fluorophenyl)methylidene]-2-sulfanylidene-3-[[3-(trifluoromethyl)anilino]methyl]-1,3-thiazolidin-4-one?
5-[(2-fluorophenyl)methylidene]-2-sulfanylidene-3-[[3-(trifluoromethyl)anilino]methyl]-1,3-thiazolidin-4-one has a molecular weight of 412.43 g/mol, XLogP of 5.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-fluorophenyl)methylidene]-2-sulfanylidene-3-[[3-(trifluoromethyl)anilino]methyl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 171132175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).