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

C16H16FNOS2 — CID 3121270

IUPAC3-cyclohexyl-5-[(2-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1C(=Cc2ccccc2F)SC(=S)N1C1CCCCC1
InChIInChI=1S/C16H16FNOS2/c17-13-9-5-4-6-11(13)10-14-15(19)18(16(20)21-14)12-7-2-1-3-8-12/h4-6,9-10,12H,1-3,7-8H2
InChIKeyQYMGDAALTWEIFE-UHFFFAOYSA-N
MW321.44 g/mol
LogP4.36
Rot. Bonds2

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

3-cyclohexyl-5-[(2-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3121270) has the molecular formula C16H16FNOS2 and a molecular weight of 321.44 g/mol. Its IUPAC name is 3-cyclohexyl-5-[(2-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-cyclohexyl-5-[(2-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID3121270
Molecular FormulaC16H16FNOS2
Molecular Weight321.44 g/mol
Exact Mass321.07
IUPAC Name3-cyclohexyl-5-[(2-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1C(=Cc2ccccc2F)SC(=S)N1C1CCCCC1
InChIInChI=1S/C16H16FNOS2/c17-13-9-5-4-6-11(13)10-14-15(19)18(16(20)21-14)12-7-2-1-3-8-12/h4-6,9-10,12H,1-3,7-8H2
InChIKeyQYMGDAALTWEIFE-UHFFFAOYSA-N
XLogP4.36
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 54.36
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

(5Z)-3-cyclohexyl-2-sulfanylidene-5-[[2-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 2296211
3-cyclohexyl-2-cyclohexylimino-5-[(2-fluorophenyl)methylidene]-1,3-thiazolidin-4-one
CID 3896653
(5Z)-3-cyclohexyl-5-[[2-(2-phenoxyethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126346235
3-cyclohexyl-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4033615
(5E)-3-cyclohexyl-5-[[4-(4-fluorophenyl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 87453201
3-cyclopentyl-5-[(3-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3256788
(5Z)-3-cyclohexyl-5-[(2-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1357375
(5E)-3-cyclohexyl-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50871780
(5E)-5-[(2-fluorophenyl)methylidene]-3-(piperidin-1-ium-1-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2244231
(5E)-3-cyclohexyl-5-[(3-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1341138
(5E)-3-cyclooctyl-5-[(5-phenylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 87453044
3-cyclopentyl-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3863473

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-5-[(2-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-cyclohexyl-5-[(2-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3121270) is 3-cyclohexyl-5-[(2-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-cyclohexyl-5-[(2-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-cyclohexyl-5-[(2-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1C(=Cc2ccccc2F)SC(=S)N1C1CCCCC1.
What is the InChIKey of 3-cyclohexyl-5-[(2-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is QYMGDAALTWEIFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNOS2/c17-13-9-5-4-6-11(13)10-14-15(19)18(16(20)21-14)12-7-2-1-3-8-12/h4-6,9-10,12H,1-3,7-8H2.
What are the key properties of 3-cyclohexyl-5-[(2-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
3-cyclohexyl-5-[(2-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 321.44 g/mol, XLogP of 4.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-5-[(2-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3121270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).