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

C13H12FNOS2 — CID 1324112

IUPAC5-[(4-fluorophenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCN1C(=O)C(=Cc2ccc(F)cc2)SC1=S
InChIInChI=1S/C13H12FNOS2/c1-2-7-15-12(16)11(18-13(15)17)8-9-3-5-10(14)6-4-9/h3-6,8H,2,7H2,1H3
InChIKeyIELFDYWIEGLMHP-UHFFFAOYSA-N
MW281.38 g/mol
LogP3.44
Rot. Bonds3

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

5-[(4-fluorophenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 1324112) has the molecular formula C13H12FNOS2 and a molecular weight of 281.38 g/mol. Its IUPAC name is 5-[(4-fluorophenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[(4-fluorophenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID1324112
Molecular FormulaC13H12FNOS2
Molecular Weight281.38 g/mol
Exact Mass281.03
IUPAC Name5-[(4-fluorophenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCN1C(=O)C(=Cc2ccc(F)cc2)SC1=S
InChIInChI=1S/C13H12FNOS2/c1-2-7-15-12(16)11(18-13(15)17)8-9-3-5-10(14)6-4-9/h3-6,8H,2,7H2,1H3
InChIKeyIELFDYWIEGLMHP-UHFFFAOYSA-N
XLogP3.44
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 53.44
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-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
(5E)-5-[(4-ethylphenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6368996
5-benzylidene-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1322560
ethyl 3-[(5E)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 25475249
2-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonate
CID 7172453
(5E)-3-(2-cyclohexylethyl)-5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1302241
(5Z)-5-[(4-bromophenyl)methylidene]-3-butyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6306584
5-[(3,4-dichlorophenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1312270
(5E)-5-[(4-chlorophenyl)methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2129794
2-[6-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]propanoic acid
CID 16631176
(5E)-3-amino-5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6478150

Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluorophenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[(4-fluorophenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 1324112) is 5-[(4-fluorophenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[(4-fluorophenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[(4-fluorophenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one is CCCN1C(=O)C(=Cc2ccc(F)cc2)SC1=S.
What is the InChIKey of 5-[(4-fluorophenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is IELFDYWIEGLMHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNOS2/c1-2-7-15-12(16)11(18-13(15)17)8-9-3-5-10(14)6-4-9/h3-6,8H,2,7H2,1H3.
What are the key properties of 5-[(4-fluorophenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[(4-fluorophenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 281.38 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluorophenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 1324112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).