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

C20H17F2N3OS2 — CID 5035554

IUPAC3-(4-fluorophenyl)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1C(=CN2CCN(c3ccc(F)cc3)CC2)SC(=S)N1c1ccc(F)cc1
InChIInChI=1S/C20H17F2N3OS2/c21-14-1-5-16(6-2-14)24-11-9-23(10-12-24)13-18-19(26)25(20(27)28-18)17-7-3-15(22)4-8-17/h1-8,13H,9-12H2
InChIKeyKCEIJMCKOVKBMG-UHFFFAOYSA-N
MW417.51 g/mol
LogP3.99
Rot. Bonds3

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

3-(4-fluorophenyl)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 5035554) has the molecular formula C20H17F2N3OS2 and a molecular weight of 417.51 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-(4-fluorophenyl)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID5035554
Molecular FormulaC20H17F2N3OS2
Molecular Weight417.51 g/mol
Exact Mass417.08
IUPAC Name3-(4-fluorophenyl)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1C(=CN2CCN(c3ccc(F)cc3)CC2)SC(=S)N1c1ccc(F)cc1
InChIInChI=1S/C20H17F2N3OS2/c21-14-1-5-16(6-2-14)24-11-9-23(10-12-24)13-18-19(26)25(20(27)28-18)17-7-3-15(22)4-8-17/h1-8,13H,9-12H2
InChIKeyKCEIJMCKOVKBMG-UHFFFAOYSA-N
XLogP3.99
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

5-[(4-fluorophenyl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1230094
(5E)-3-(4-fluorophenyl)-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1202270
(5E)-3-(4-chlorophenyl)-5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1352409
(5Z)-5-(anthracen-9-ylmethylidene)-3-(4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6048376
(5E)-5-[(3,4-difluorophenyl)methylidene]-3-(4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 27130699
(5Z)-3-(3-fluorophenyl)-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126346461
3-(4-fluorophenyl)-5-methylidene-2-sulfanylidene-1,3-thiazolidin-4-one
CID 140913427
(5Z)-5-(pyrrolidin-1-ylmethylidene)-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 6527139
(5E)-3-(4-bromophenyl)-5-[(4-morpholin-4-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126345389
2-[[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 3274581
4-[[3-(4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzonitrile
CID 75128933
(5E)-5-(1-benzofuran-2-ylmethylidene)-3-(4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 24582687

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-(4-fluorophenyl)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 5035554) is 3-(4-fluorophenyl)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-(4-fluorophenyl)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-(4-fluorophenyl)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1C(=CN2CCN(c3ccc(F)cc3)CC2)SC(=S)N1c1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is KCEIJMCKOVKBMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N3OS2/c21-14-1-5-16(6-2-14)24-11-9-23(10-12-24)13-18-19(26)25(20(27)28-18)17-7-3-15(22)4-8-17/h1-8,13H,9-12H2.
What are the key properties of 3-(4-fluorophenyl)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
3-(4-fluorophenyl)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 417.51 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 5035554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).