1-(4-fluorophenyl)-2-(1,3-thiazol-3-ium-3-yl)ethanone

C11H9FNOS+ — CID 22734960

IUPAC1-(4-fluorophenyl)-2-(1,3-thiazol-3-ium-3-yl)ethanone
SMILESO=C(C[n+]1ccsc1)c1ccc(F)cc1
InChIInChI=1S/C11H9FNOS/c12-10-3-1-9(2-4-10)11(14)7-13-5-6-15-8-13/h1-6,8H,7H2/q+1
InChIKeyFIYUHWOZIMQFFO-UHFFFAOYSA-N
MW222.26 g/mol
LogP2.06
Rot. Bonds3

About 1-(4-fluorophenyl)-2-(1,3-thiazol-3-ium-3-yl)ethanone

1-(4-fluorophenyl)-2-(1,3-thiazol-3-ium-3-yl)ethanone (PubChem CID 22734960) has the molecular formula C11H9FNOS+ and a molecular weight of 222.26 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-2-(1,3-thiazol-3-ium-3-yl)ethanone.

Molecular Properties

Compound Name1-(4-fluorophenyl)-2-(1,3-thiazol-3-ium-3-yl)ethanone
PubChem CID22734960
Molecular FormulaC11H9FNOS+
Molecular Weight222.26 g/mol
Exact Mass222.04
IUPAC Name1-(4-fluorophenyl)-2-(1,3-thiazol-3-ium-3-yl)ethanone
SMILESO=C(C[n+]1ccsc1)c1ccc(F)cc1
InChIInChI=1S/C11H9FNOS/c12-10-3-1-9(2-4-10)11(14)7-13-5-6-15-8-13/h1-6,8H,7H2/q+1
InChIKeyFIYUHWOZIMQFFO-UHFFFAOYSA-N
XLogP2.06
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.26
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-2-(1,3-thiazol-3-ium-3-yl)ethanone?
The IUPAC name of 1-(4-fluorophenyl)-2-(1,3-thiazol-3-ium-3-yl)ethanone (CID 22734960) is 1-(4-fluorophenyl)-2-(1,3-thiazol-3-ium-3-yl)ethanone.
What is the SMILES notation for 1-(4-fluorophenyl)-2-(1,3-thiazol-3-ium-3-yl)ethanone?
The canonical SMILES for 1-(4-fluorophenyl)-2-(1,3-thiazol-3-ium-3-yl)ethanone is O=C(C[n+]1ccsc1)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-2-(1,3-thiazol-3-ium-3-yl)ethanone?
The InChIKey is FIYUHWOZIMQFFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FNOS/c12-10-3-1-9(2-4-10)11(14)7-13-5-6-15-8-13/h1-6,8H,7H2/q+1.
What are the key properties of 1-(4-fluorophenyl)-2-(1,3-thiazol-3-ium-3-yl)ethanone?
1-(4-fluorophenyl)-2-(1,3-thiazol-3-ium-3-yl)ethanone has a molecular weight of 222.26 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-2-(1,3-thiazol-3-ium-3-yl)ethanone is sourced from PubChem (CID 22734960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).