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

C16H17FN2OS2 — CID 2243841

IUPAC(5E)-5-[(4-fluorophenyl)methylidene]-3-(piperidin-1-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C\c2ccc(F)cc2)SC(=S)N1CN1CCCCC1
InChIInChI=1S/C16H17FN2OS2/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+
InChIKeyJPZQLPGNIPOVPS-GXDHUFHOSA-N
MW336.46 g/mol
LogP3.47
Rot. Bonds3

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

(5E)-5-[(4-fluorophenyl)methylidene]-3-(piperidin-1-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2243841) has the molecular formula C16H17FN2OS2 and a molecular weight of 336.46 g/mol. Its IUPAC name is (5E)-5-[(4-fluorophenyl)methylidene]-3-(piperidin-1-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(4-fluorophenyl)methylidene]-3-(piperidin-1-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2243841
Molecular FormulaC16H17FN2OS2
Molecular Weight336.46 g/mol
Exact Mass336.08
IUPAC Name(5E)-5-[(4-fluorophenyl)methylidene]-3-(piperidin-1-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C\c2ccc(F)cc2)SC(=S)N1CN1CCCCC1
InChIInChI=1S/C16H17FN2OS2/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+
InChIKeyJPZQLPGNIPOVPS-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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Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(4-fluorophenyl)methylidene]-3-(piperidin-1-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(4-fluorophenyl)methylidene]-3-(piperidin-1-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2243841) is (5E)-5-[(4-fluorophenyl)methylidene]-3-(piperidin-1-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(4-fluorophenyl)methylidene]-3-(piperidin-1-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(4-fluorophenyl)methylidene]-3-(piperidin-1-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C\c2ccc(F)cc2)SC(=S)N1CN1CCCCC1.
What is the InChIKey of (5E)-5-[(4-fluorophenyl)methylidene]-3-(piperidin-1-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is JPZQLPGNIPOVPS-GXDHUFHOSA-N. The full InChI is InChI=1S/C16H17FN2OS2/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)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[(4-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-[(4-fluorophenyl)methylidene]-3-(piperidin-1-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2243841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).