(5E)-3-(4-fluorophenyl)-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one

C15H9FN2OS2 — CID 1328901

IUPAC(5E)-3-(4-fluorophenyl)-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C\c2cccnc2)SC(=S)N1c1ccc(F)cc1
InChIInChI=1S/C15H9FN2OS2/c16-11-3-5-12(6-4-11)18-14(19)13(21-15(18)20)8-10-2-1-7-17-9-10/h1-9H/b13-8+
InChIKeyCKIPTIMZPQPLCL-MDWZMJQESA-N
MW316.38 g/mol
LogP3.63
Rot. Bonds2

About (5E)-3-(4-fluorophenyl)-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-3-(4-fluorophenyl)-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 1328901) has the molecular formula C15H9FN2OS2 and a molecular weight of 316.38 g/mol. Its IUPAC name is (5E)-3-(4-fluorophenyl)-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-(4-fluorophenyl)-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID1328901
Molecular FormulaC15H9FN2OS2
Molecular Weight316.38 g/mol
Exact Mass316.01
IUPAC Name(5E)-3-(4-fluorophenyl)-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C\c2cccnc2)SC(=S)N1c1ccc(F)cc1
InChIInChI=1S/C15H9FN2OS2/c16-11-3-5-12(6-4-11)18-14(19)13(21-15(18)20)8-10-2-1-7-17-9-10/h1-9H/b13-8+
InChIKeyCKIPTIMZPQPLCL-MDWZMJQESA-N
XLogP3.63
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 53.63
H-Bond Donors ≤ 50
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

Rhodanine, 5-(4-pyridylmethylene)-
CID 1381461
(Z)-3-phenethyl-5-(pyridin-3-ylmethylene)-2-thioxothiazolidin-4-one
CID 2241090
3-Phenyl-2-(3-pyridyl)-1,3-thiazolan-4-one
CID 2731886
ST085749
CID 317081
5-(2-Pyridylmethylene)rhodanine
CID 1241135
3-Benzyl-5-(4-pyridylmethylene)-2-thioxo-1,3-thiazolidin-4-one
CID 1940966
3-(2-Phenylethyl)-5-(2-pyridylmethylene)-2-thioxo-1,3-thiazolidin-4-one
CID 2047913
2-(2-Pyridyl)-3-[4-(trifluoromethyl)phenyl]-1,3-thiazolan-4-one
CID 2732594
3-(2-Fluorophenyl)-2-pyridin-2-yl-1,3-thiazolidin-4-one
CID 5043540
2-(Phenylimino)-5-(3-pyridinylmethylene)-1,3-thiazolidin-4-one
CID 135460418
(2E,5Z)-5-(3-fluorobenzylidene)-2-(pyridin-3-ylimino)-1,3-thiazolidin-4-one
CID 135506644
2-[5-(4-methylbenzylidene)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]-N-3-pyridinylacetamide
CID 1338143

Frequently Asked Questions

What is the IUPAC name of (5E)-3-(4-fluorophenyl)-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-3-(4-fluorophenyl)-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 1328901) is (5E)-3-(4-fluorophenyl)-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-3-(4-fluorophenyl)-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-3-(4-fluorophenyl)-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C\c2cccnc2)SC(=S)N1c1ccc(F)cc1.
What is the InChIKey of (5E)-3-(4-fluorophenyl)-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is CKIPTIMZPQPLCL-MDWZMJQESA-N. The full InChI is InChI=1S/C15H9FN2OS2/c16-11-3-5-12(6-4-11)18-14(19)13(21-15(18)20)8-10-2-1-7-17-9-10/h1-9H/b13-8+.
What are the key properties of (5E)-3-(4-fluorophenyl)-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-3-(4-fluorophenyl)-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 316.38 g/mol, XLogP of 3.63, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-(4-fluorophenyl)-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 1328901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).