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

C16H17FN2OS2 — CID 6447911

IUPAC(5E)-5-[(3-fluorophenyl)methylidene]-3-(piperidin-1-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C\c2cccc(F)c2)SC(=S)N1CN1CCCCC1
InChIInChI=1S/C16H17FN2OS2/c17-13-6-4-5-12(9-13)10-14-15(20)19(16(21)22-14)11-18-7-2-1-3-8-18/h4-6,9-10H,1-3,7-8,11H2/b14-10+
InChIKeyROCOZPUHMBWCOS-GXDHUFHOSA-N
MW336.46 g/mol
LogP3.47
Rot. Bonds3

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

(5E)-5-[(3-fluorophenyl)methylidene]-3-(piperidin-1-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 6447911) has the molecular formula C16H17FN2OS2 and a molecular weight of 336.46 g/mol. Its IUPAC name is (5E)-5-[(3-fluorophenyl)methylidene]-3-(piperidin-1-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(3-fluorophenyl)methylidene]-3-(piperidin-1-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID6447911
Molecular FormulaC16H17FN2OS2
Molecular Weight336.46 g/mol
Exact Mass336.08
IUPAC Name(5E)-5-[(3-fluorophenyl)methylidene]-3-(piperidin-1-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C\c2cccc(F)c2)SC(=S)N1CN1CCCCC1
InChIInChI=1S/C16H17FN2OS2/c17-13-6-4-5-12(9-13)10-14-15(20)19(16(21)22-14)11-18-7-2-1-3-8-18/h4-6,9-10H,1-3,7-8,11H2/b14-10+
InChIKeyROCOZPUHMBWCOS-GXDHUFHOSA-N
XLogP3.47
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 53.47
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

(5E)-5-[(2-fluorophenyl)methylidene]-3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6202157
(5E)-5-[(4-fluorophenyl)methylidene]-3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1560286
(Z)-5-(4-methylbenzylidene)-3-(3-oxo-3-(piperidin-1-yl)propyl)-2-thioxothiazolidin-4-one
CID 1419152
5-Benzylidene-3-(3-oxo-3-piperidin-1-yl-propyl)-2-thioxo-thiazolidin-4-one
CID 5762777
(E)-5-(2-fluorobenzylidene)-3-(3-oxo-3-(piperidin-1-yl)propyl)-2-thioxothiazolidin-4-one
CID 7121590
(5Z)-5-[(4-chlorophenyl)methylidene]-3-(piperidin-1-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6038254
(5E)-5-[(4-tert-butylphenyl)methylidene]-3-[(4-methylpiperidin-1-yl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1912108
4-Thiazolidinone, 5-(p-fluorobenzylidene)-3-(1-piperidinylmethyl)-2-thioxo-
CID 2243841
5-(4-Fluoro-benzylidene)-3-piperidin-1-ylmethyl-thiazolidine-2,4-dione
CID 1205068
5-(4-Fluoro-benzylidene)-3-[3-(4-methyl-piperazin-1-yl)-3-oxo-propyl]-2-thioxo-thiazolidin-4-one
CID 1560284
(5Z)-3-(piperidin-1-ylmethyl)-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5990469
(5Z)-5-[(4-ethylphenyl)methylidene]-3-(piperidin-1-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 88989242

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3-fluorophenyl)methylidene]-3-(piperidin-1-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(3-fluorophenyl)methylidene]-3-(piperidin-1-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 6447911) is (5E)-5-[(3-fluorophenyl)methylidene]-3-(piperidin-1-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(3-fluorophenyl)methylidene]-3-(piperidin-1-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(3-fluorophenyl)methylidene]-3-(piperidin-1-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C\c2cccc(F)c2)SC(=S)N1CN1CCCCC1.
What is the InChIKey of (5E)-5-[(3-fluorophenyl)methylidene]-3-(piperidin-1-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is ROCOZPUHMBWCOS-GXDHUFHOSA-N. The full InChI is InChI=1S/C16H17FN2OS2/c17-13-6-4-5-12(9-13)10-14-15(20)19(16(21)22-14)11-18-7-2-1-3-8-18/h4-6,9-10H,1-3,7-8,11H2/b14-10+.
What are the key properties of (5E)-5-[(3-fluorophenyl)methylidene]-3-(piperidin-1-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[(3-fluorophenyl)methylidene]-3-(piperidin-1-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 336.46 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3-fluorophenyl)methylidene]-3-(piperidin-1-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 6447911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).