(5E)-5-[(4-fluorophenyl)methylidene]-3-(piperidin-1-ylmethyl)-1,3-thiazolidine-2,4-dione

C16H17FN2O2S — CID 1205068

IUPAC(5E)-5-[(4-fluorophenyl)methylidene]-3-(piperidin-1-ylmethyl)-1,3-thiazolidine-2,4-dione
SMILESO=C1S/C(=C/c2ccc(F)cc2)C(=O)N1CN1CCCCC1
InChIInChI=1S/C16H17FN2O2S/c17-13-6-4-12(5-7-13)10-14-15(20)19(16(21)22-14)11-18-8-2-1-3-9-18/h4-7,10H,1-3,8-9,11H2/b14-10+
InChIKeyXYUGZZVMKOSRGA-GXDHUFHOSA-N
MW320.39 g/mol
LogP3.31
Rot. Bonds3

About (5E)-5-[(4-fluorophenyl)methylidene]-3-(piperidin-1-ylmethyl)-1,3-thiazolidine-2,4-dione

(5E)-5-[(4-fluorophenyl)methylidene]-3-(piperidin-1-ylmethyl)-1,3-thiazolidine-2,4-dione (PubChem CID 1205068) has the molecular formula C16H17FN2O2S and a molecular weight of 320.39 g/mol. Its IUPAC name is (5E)-5-[(4-fluorophenyl)methylidene]-3-(piperidin-1-ylmethyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[(4-fluorophenyl)methylidene]-3-(piperidin-1-ylmethyl)-1,3-thiazolidine-2,4-dione
PubChem CID1205068
Molecular FormulaC16H17FN2O2S
Molecular Weight320.39 g/mol
Exact Mass320.10
IUPAC Name(5E)-5-[(4-fluorophenyl)methylidene]-3-(piperidin-1-ylmethyl)-1,3-thiazolidine-2,4-dione
SMILESO=C1S/C(=C/c2ccc(F)cc2)C(=O)N1CN1CCCCC1
InChIInChI=1S/C16H17FN2O2S/c17-13-6-4-12(5-7-13)10-14-15(20)19(16(21)22-14)11-18-8-2-1-3-9-18/h4-7,10H,1-3,8-9,11H2/b14-10+
InChIKeyXYUGZZVMKOSRGA-GXDHUFHOSA-N
XLogP3.31
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(5Z)-3-[(2-fluorophenyl)methyl]-5-[(4-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 25185442
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
5-Benzylidene-3-(3-oxo-3-piperidin-1-yl-propyl)-thiazolidine-2,4-dione
CID 1365503
4-Thiazolidinone, 5-(p-fluorobenzylidene)-3-(1-piperidinylmethyl)-2-thioxo-
CID 2243841
N-ethyl-3-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-N-methyl-2-oxoimidazolidine-1-carboxamide
CID 162666524
(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
4-Thiazolidinone, 5-(o-fluorobenzylidene)-3-(1-piperidinylmethyl)-2-thioxo-
CID 1379718
2,4-Thiazolidinedione, 5-benzylidene-, compd. with piperidine (1:1)
CID 6447379
4-Thiazolidinone, 5-(m-fluorobenzylidene)-3-(1-piperidinylmethyl)-2-thioxo-
CID 6447911
4-Thiazolidinone, 5-(3-phenyl-2-propenylidene)-3-(1-piperidinylmethyl)-2-thioxo-
CID 6448367

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(4-fluorophenyl)methylidene]-3-(piperidin-1-ylmethyl)-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[(4-fluorophenyl)methylidene]-3-(piperidin-1-ylmethyl)-1,3-thiazolidine-2,4-dione (CID 1205068) is (5E)-5-[(4-fluorophenyl)methylidene]-3-(piperidin-1-ylmethyl)-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[(4-fluorophenyl)methylidene]-3-(piperidin-1-ylmethyl)-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[(4-fluorophenyl)methylidene]-3-(piperidin-1-ylmethyl)-1,3-thiazolidine-2,4-dione is O=C1S/C(=C/c2ccc(F)cc2)C(=O)N1CN1CCCCC1.
What is the InChIKey of (5E)-5-[(4-fluorophenyl)methylidene]-3-(piperidin-1-ylmethyl)-1,3-thiazolidine-2,4-dione?
The InChIKey is XYUGZZVMKOSRGA-GXDHUFHOSA-N. The full InChI is InChI=1S/C16H17FN2O2S/c17-13-6-4-12(5-7-13)10-14-15(20)19(16(21)22-14)11-18-8-2-1-3-9-18/h4-7,10H,1-3,8-9,11H2/b14-10+.
What are the key properties of (5E)-5-[(4-fluorophenyl)methylidene]-3-(piperidin-1-ylmethyl)-1,3-thiazolidine-2,4-dione?
(5E)-5-[(4-fluorophenyl)methylidene]-3-(piperidin-1-ylmethyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 320.39 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(4-fluorophenyl)methylidene]-3-(piperidin-1-ylmethyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 1205068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).