(5E)-3-(2-cyclohexylethyl)-5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C18H20FNOS2 — CID 1302241

IUPAC(5E)-3-(2-cyclohexylethyl)-5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C\c2ccc(F)cc2)SC(=S)N1CCC1CCCCC1
InChIInChI=1S/C18H20FNOS2/c19-15-8-6-14(7-9-15)12-16-17(21)20(18(22)23-16)11-10-13-4-2-1-3-5-13/h6-9,12-13H,1-5,10-11H2/b16-12+
InChIKeyNNSUIHITOCOXNG-FOWTUZBSSA-N
MW349.50 g/mol
LogP5.00
Rot. Bonds4

About (5E)-3-(2-cyclohexylethyl)-5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-3-(2-cyclohexylethyl)-5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 1302241) has the molecular formula C18H20FNOS2 and a molecular weight of 349.50 g/mol. Its IUPAC name is (5E)-3-(2-cyclohexylethyl)-5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-(2-cyclohexylethyl)-5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID1302241
Molecular FormulaC18H20FNOS2
Molecular Weight349.50 g/mol
Exact Mass349.10
IUPAC Name(5E)-3-(2-cyclohexylethyl)-5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C\c2ccc(F)cc2)SC(=S)N1CCC1CCCCC1
InChIInChI=1S/C18H20FNOS2/c19-15-8-6-14(7-9-15)12-16-17(21)20(18(22)23-16)11-10-13-4-2-1-3-5-13/h6-9,12-13H,1-5,10-11H2/b16-12+
InChIKeyNNSUIHITOCOXNG-FOWTUZBSSA-N
XLogP5.00
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

(5E)-3-(2-cyclopentylethyl)-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2177940
5-(1,3-benzodioxol-5-ylmethylidene)-3-(2-cyclohexylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2929882
3-(2-cyclopentylethyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one
CID 2928452
5-[(4-fluorophenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1324112
N-cyclooctyl-3-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 17429737
4-[(E)-[3-(2-cyclohexylethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-nitrophenolate
CID 2176834
(5E)-3-cyclohexyl-5-[[4-(4-fluorophenyl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 87453201
(5Z)-3-(2-cyclopentylethyl)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6281369
(5Z)-3-butyl-5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2145508
(5E)-5-[(4-fluorophenyl)methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2184369
2-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonate
CID 7172453
N-(4-fluorophenyl)-2-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 16629098

Frequently Asked Questions

What is the IUPAC name of (5E)-3-(2-cyclohexylethyl)-5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-3-(2-cyclohexylethyl)-5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 1302241) is (5E)-3-(2-cyclohexylethyl)-5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-3-(2-cyclohexylethyl)-5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-3-(2-cyclohexylethyl)-5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C\c2ccc(F)cc2)SC(=S)N1CCC1CCCCC1.
What is the InChIKey of (5E)-3-(2-cyclohexylethyl)-5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is NNSUIHITOCOXNG-FOWTUZBSSA-N. The full InChI is InChI=1S/C18H20FNOS2/c19-15-8-6-14(7-9-15)12-16-17(21)20(18(22)23-16)11-10-13-4-2-1-3-5-13/h6-9,12-13H,1-5,10-11H2/b16-12+.
What are the key properties of (5E)-3-(2-cyclohexylethyl)-5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-3-(2-cyclohexylethyl)-5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 349.50 g/mol, XLogP of 5.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-(2-cyclohexylethyl)-5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 1302241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).