(5Z)-5-[(3-fluorophenyl)methylidene]-3-(3-morpholin-4-ium-4-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C17H20FN2O2S2+ — CID 2047385

IUPAC(5Z)-5-[(3-fluorophenyl)methylidene]-3-(3-morpholin-4-ium-4-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C/c2cccc(F)c2)SC(=S)N1CCC[NH+]1CCOCC1
InChIInChI=1S/C17H19FN2O2S2/c18-14-4-1-3-13(11-14)12-15-16(21)20(17(23)24-15)6-2-5-19-7-9-22-10-8-19/h1,3-4,11-12H,2,5-10H2/p+1/b15-12-
InChIKeyLGTMUWRUMBOPST-QINSGFPZSA-O
MW367.49 g/mol
LogP1.33
Rot. Bonds5

About (5Z)-5-[(3-fluorophenyl)methylidene]-3-(3-morpholin-4-ium-4-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[(3-fluorophenyl)methylidene]-3-(3-morpholin-4-ium-4-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2047385) has the molecular formula C17H20FN2O2S2+ and a molecular weight of 367.49 g/mol. Its IUPAC name is (5Z)-5-[(3-fluorophenyl)methylidene]-3-(3-morpholin-4-ium-4-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(3-fluorophenyl)methylidene]-3-(3-morpholin-4-ium-4-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2047385
Molecular FormulaC17H20FN2O2S2+
Molecular Weight367.49 g/mol
Exact Mass367.09
IUPAC Name(5Z)-5-[(3-fluorophenyl)methylidene]-3-(3-morpholin-4-ium-4-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C/c2cccc(F)c2)SC(=S)N1CCC[NH+]1CCOCC1
InChIInChI=1S/C17H19FN2O2S2/c18-14-4-1-3-13(11-14)12-15-16(21)20(17(23)24-15)6-2-5-19-7-9-22-10-8-19/h1,3-4,11-12H,2,5-10H2/p+1/b15-12-
InChIKeyLGTMUWRUMBOPST-QINSGFPZSA-O
XLogP1.33
TPSA33.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 51.33
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

(5Z)-3-(3-morpholin-4-ium-4-ylpropyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one
CID 2039126
(5Z)-5-[(Z)-2-methyl-3-phenylprop-2-enylidene]-3-(3-morpholin-4-ium-4-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2039441
ethyl 4-[(5Z)-5-[(3-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 19182347
2-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-morpholin-4-ium-4-ylpropyl)acetamide
CID 5053993
5-[(3-fluorophenyl)methylidene]-3-[(4-iodo-2-methylanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3610037
(5Z)-3-butyl-5-[(3-chlorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 20834404
(5Z)-5-[(3-fluorophenyl)methylidene]-3-[3-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]-3-oxopropyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 40971413
(5E)-3-[(2,3-dimethylanilino)methyl]-5-[(3-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 132797142
3-cyclopentyl-5-[(3-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3256788
3-(3-morpholin-4-ylpropyl)-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3951779
10-[(5Z)-5-[(3-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]decanoic acid
CID 27429187
3-[(5Z)-5-[[3-(3,5-difluorophenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 58642673

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(3-fluorophenyl)methylidene]-3-(3-morpholin-4-ium-4-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(3-fluorophenyl)methylidene]-3-(3-morpholin-4-ium-4-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2047385) is (5Z)-5-[(3-fluorophenyl)methylidene]-3-(3-morpholin-4-ium-4-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(3-fluorophenyl)methylidene]-3-(3-morpholin-4-ium-4-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(3-fluorophenyl)methylidene]-3-(3-morpholin-4-ium-4-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C/c2cccc(F)c2)SC(=S)N1CCC[NH+]1CCOCC1.
What is the InChIKey of (5Z)-5-[(3-fluorophenyl)methylidene]-3-(3-morpholin-4-ium-4-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is LGTMUWRUMBOPST-QINSGFPZSA-O. The full InChI is InChI=1S/C17H19FN2O2S2/c18-14-4-1-3-13(11-14)12-15-16(21)20(17(23)24-15)6-2-5-19-7-9-22-10-8-19/h1,3-4,11-12H,2,5-10H2/p+1/b15-12-.
What are the key properties of (5Z)-5-[(3-fluorophenyl)methylidene]-3-(3-morpholin-4-ium-4-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[(3-fluorophenyl)methylidene]-3-(3-morpholin-4-ium-4-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 367.49 g/mol, XLogP of 1.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(3-fluorophenyl)methylidene]-3-(3-morpholin-4-ium-4-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2047385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).