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

C16H18FN2OS2+ — CID 2244231

IUPAC(5E)-5-[(2-fluorophenyl)methylidene]-3-(piperidin-1-ium-1-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C\c2ccccc2F)SC(=S)N1C[NH+]1CCCCC1
InChIInChI=1S/C16H17FN2OS2/c17-13-7-3-2-6-12(13)10-14-15(20)19(16(21)22-14)11-18-8-4-1-5-9-18/h2-3,6-7,10H,1,4-5,8-9,11H2/p+1/b14-10+
InChIKeyUWAMEYNNCRZBFG-GXDHUFHOSA-O
MW337.46 g/mol
LogP2.05
Rot. Bonds3

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

(5E)-5-[(2-fluorophenyl)methylidene]-3-(piperidin-1-ium-1-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2244231) has the molecular formula C16H18FN2OS2+ and a molecular weight of 337.46 g/mol. Its IUPAC name is (5E)-5-[(2-fluorophenyl)methylidene]-3-(piperidin-1-ium-1-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(2-fluorophenyl)methylidene]-3-(piperidin-1-ium-1-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2244231
Molecular FormulaC16H18FN2OS2+
Molecular Weight337.46 g/mol
Exact Mass337.08
IUPAC Name(5E)-5-[(2-fluorophenyl)methylidene]-3-(piperidin-1-ium-1-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C\c2ccccc2F)SC(=S)N1C[NH+]1CCCCC1
InChIInChI=1S/C16H17FN2OS2/c17-13-7-3-2-6-12(13)10-14-15(20)19(16(21)22-14)11-18-8-4-1-5-9-18/h2-3,6-7,10H,1,4-5,8-9,11H2/p+1/b14-10+
InChIKeyUWAMEYNNCRZBFG-GXDHUFHOSA-O
XLogP2.05
TPSA24.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 52.05
H-Bond Donors ≤ 51
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)-5-[(2-fluorophenyl)methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1372677
(5Z)-5-[(2-fluorophenyl)methylidene]-3-(pyridin-4-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 90666748
5-[(2-chlorophenyl)methylidene]-3-[(4-methylpiperidin-1-ium-1-yl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5076331
3-cyclohexyl-5-[(2-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3121270
6-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 2788534
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]hexanoate
CID 3468293
(5Z)-3-[(2R)-2-ethylhexyl]-5-[(2-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2132118
5-[(2-fluorophenyl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1331931
ethyl 2-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 1384013
2-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-morpholin-4-ium-4-ylpropyl)acetamide
CID 5053993
(5Z)-5-[(2-fluorophenyl)methylidene]-3-[2-(4-methoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6528276

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(2-fluorophenyl)methylidene]-3-(piperidin-1-ium-1-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(2-fluorophenyl)methylidene]-3-(piperidin-1-ium-1-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2244231) is (5E)-5-[(2-fluorophenyl)methylidene]-3-(piperidin-1-ium-1-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(2-fluorophenyl)methylidene]-3-(piperidin-1-ium-1-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(2-fluorophenyl)methylidene]-3-(piperidin-1-ium-1-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C\c2ccccc2F)SC(=S)N1C[NH+]1CCCCC1.
What is the InChIKey of (5E)-5-[(2-fluorophenyl)methylidene]-3-(piperidin-1-ium-1-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is UWAMEYNNCRZBFG-GXDHUFHOSA-O. The full InChI is InChI=1S/C16H17FN2OS2/c17-13-7-3-2-6-12(13)10-14-15(20)19(16(21)22-14)11-18-8-4-1-5-9-18/h2-3,6-7,10H,1,4-5,8-9,11H2/p+1/b14-10+.
What are the key properties of (5E)-5-[(2-fluorophenyl)methylidene]-3-(piperidin-1-ium-1-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[(2-fluorophenyl)methylidene]-3-(piperidin-1-ium-1-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 337.46 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(2-fluorophenyl)methylidene]-3-(piperidin-1-ium-1-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2244231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).