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

C18H19FN2O2S2 — CID 7121590

IUPAC(5E)-5-[(2-fluorophenyl)methylidene]-3-(3-oxo-3-piperidin-1-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C(CCN1C(=O)/C(=C\c2ccccc2F)SC1=S)N1CCCCC1
InChIInChI=1S/C18H19FN2O2S2/c19-14-7-3-2-6-13(14)12-15-17(23)21(18(24)25-15)11-8-16(22)20-9-4-1-5-10-20/h2-3,6-7,12H,1,4-5,8-11H2/b15-12+
InChIKeyXXMASKCASMFSRT-NTCAYCPXSA-N
MW378.49 g/mol
LogP3.43
Rot. Bonds4

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

(5E)-5-[(2-fluorophenyl)methylidene]-3-(3-oxo-3-piperidin-1-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 7121590) has the molecular formula C18H19FN2O2S2 and a molecular weight of 378.49 g/mol. Its IUPAC name is (5E)-5-[(2-fluorophenyl)methylidene]-3-(3-oxo-3-piperidin-1-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(2-fluorophenyl)methylidene]-3-(3-oxo-3-piperidin-1-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID7121590
Molecular FormulaC18H19FN2O2S2
Molecular Weight378.49 g/mol
Exact Mass378.09
IUPAC Name(5E)-5-[(2-fluorophenyl)methylidene]-3-(3-oxo-3-piperidin-1-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C(CCN1C(=O)/C(=C\c2ccccc2F)SC1=S)N1CCCCC1
InChIInChI=1S/C18H19FN2O2S2/c19-14-7-3-2-6-13(14)12-15-17(23)21(18(24)25-15)11-8-16(22)20-9-4-1-5-10-20/h2-3,6-7,12H,1,4-5,8-11H2/b15-12+
InChIKeyXXMASKCASMFSRT-NTCAYCPXSA-N
XLogP3.43
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.49
LogP ≤ 53.43
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-[(2-fluorophenyl)methylidene]-3-(3-oxo-3-piperidin-1-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(2-fluorophenyl)methylidene]-3-(3-oxo-3-piperidin-1-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 7121590) is (5E)-5-[(2-fluorophenyl)methylidene]-3-(3-oxo-3-piperidin-1-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(2-fluorophenyl)methylidene]-3-(3-oxo-3-piperidin-1-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(2-fluorophenyl)methylidene]-3-(3-oxo-3-piperidin-1-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one is O=C(CCN1C(=O)/C(=C\c2ccccc2F)SC1=S)N1CCCCC1.
What is the InChIKey of (5E)-5-[(2-fluorophenyl)methylidene]-3-(3-oxo-3-piperidin-1-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is XXMASKCASMFSRT-NTCAYCPXSA-N. The full InChI is InChI=1S/C18H19FN2O2S2/c19-14-7-3-2-6-13(14)12-15-17(23)21(18(24)25-15)11-8-16(22)20-9-4-1-5-10-20/h2-3,6-7,12H,1,4-5,8-11H2/b15-12+.
What are the key properties of (5E)-5-[(2-fluorophenyl)methylidene]-3-(3-oxo-3-piperidin-1-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[(2-fluorophenyl)methylidene]-3-(3-oxo-3-piperidin-1-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 378.49 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(2-fluorophenyl)methylidene]-3-(3-oxo-3-piperidin-1-ylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 7121590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).