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

C11H8FNOS2 — CID 124647092

IUPAC(5E)-5-[1-(4-fluorophenyl)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESC/C(=C1\SC(=S)NC1=O)c1ccc(F)cc1
InChIInChI=1S/C11H8FNOS2/c1-6(7-2-4-8(12)5-3-7)9-10(14)13-11(15)16-9/h2-5H,1H3,(H,13,14,15)/b9-6+
InChIKeyONEWMBVCBRMPGY-RMKNXTFCSA-N
MW253.32 g/mol
LogP2.70
Rot. Bonds1

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

(5E)-5-[1-(4-fluorophenyl)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 124647092) has the molecular formula C11H8FNOS2 and a molecular weight of 253.32 g/mol. Its IUPAC name is (5E)-5-[1-(4-fluorophenyl)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[1-(4-fluorophenyl)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID124647092
Molecular FormulaC11H8FNOS2
Molecular Weight253.32 g/mol
Exact Mass253.00
IUPAC Name(5E)-5-[1-(4-fluorophenyl)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESC/C(=C1\SC(=S)NC1=O)c1ccc(F)cc1
InChIInChI=1S/C11H8FNOS2/c1-6(7-2-4-8(12)5-3-7)9-10(14)13-11(15)16-9/h2-5H,1H3,(H,13,14,15)/b9-6+
InChIKeyONEWMBVCBRMPGY-RMKNXTFCSA-N
XLogP2.70
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[1-(4-fluorophenyl)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[1-(4-fluorophenyl)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 124647092) is (5E)-5-[1-(4-fluorophenyl)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[1-(4-fluorophenyl)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[1-(4-fluorophenyl)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is C/C(=C1\SC(=S)NC1=O)c1ccc(F)cc1.
What is the InChIKey of (5E)-5-[1-(4-fluorophenyl)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is ONEWMBVCBRMPGY-RMKNXTFCSA-N. The full InChI is InChI=1S/C11H8FNOS2/c1-6(7-2-4-8(12)5-3-7)9-10(14)13-11(15)16-9/h2-5H,1H3,(H,13,14,15)/b9-6+.
What are the key properties of (5E)-5-[1-(4-fluorophenyl)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[1-(4-fluorophenyl)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 253.32 g/mol, XLogP of 2.70, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[1-(4-fluorophenyl)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 124647092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).