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

C11H8F2NOS+ — CID 19591755

IUPAC1-(2,4-difluorophenyl)-2-(1,3-thiazol-3-ium-3-yl)ethanone
SMILESO=C(C[n+]1ccsc1)c1ccc(F)cc1F
InChIInChI=1S/C11H8F2NOS/c12-8-1-2-9(10(13)5-8)11(15)6-14-3-4-16-7-14/h1-5,7H,6H2/q+1
InChIKeyTUBPPYAEOMGQKD-UHFFFAOYSA-N
MW240.25 g/mol
LogP2.20
Rot. Bonds3

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

1-(2,4-difluorophenyl)-2-(1,3-thiazol-3-ium-3-yl)ethanone (PubChem CID 19591755) has the molecular formula C11H8F2NOS+ and a molecular weight of 240.25 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-2-(1,3-thiazol-3-ium-3-yl)ethanone.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-2-(1,3-thiazol-3-ium-3-yl)ethanone
PubChem CID19591755
Molecular FormulaC11H8F2NOS+
Molecular Weight240.25 g/mol
Exact Mass240.03
IUPAC Name1-(2,4-difluorophenyl)-2-(1,3-thiazol-3-ium-3-yl)ethanone
SMILESO=C(C[n+]1ccsc1)c1ccc(F)cc1F
InChIInChI=1S/C11H8F2NOS/c12-8-1-2-9(10(13)5-8)11(15)6-14-3-4-16-7-14/h1-5,7H,6H2/q+1
InChIKeyTUBPPYAEOMGQKD-UHFFFAOYSA-N
XLogP2.20
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 52.20
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-(2,4-difluorophenyl)-2-(1,3-thiazol-3-ium-3-yl)ethanone?
The IUPAC name of 1-(2,4-difluorophenyl)-2-(1,3-thiazol-3-ium-3-yl)ethanone (CID 19591755) is 1-(2,4-difluorophenyl)-2-(1,3-thiazol-3-ium-3-yl)ethanone.
What is the SMILES notation for 1-(2,4-difluorophenyl)-2-(1,3-thiazol-3-ium-3-yl)ethanone?
The canonical SMILES for 1-(2,4-difluorophenyl)-2-(1,3-thiazol-3-ium-3-yl)ethanone is O=C(C[n+]1ccsc1)c1ccc(F)cc1F.
What is the InChIKey of 1-(2,4-difluorophenyl)-2-(1,3-thiazol-3-ium-3-yl)ethanone?
The InChIKey is TUBPPYAEOMGQKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F2NOS/c12-8-1-2-9(10(13)5-8)11(15)6-14-3-4-16-7-14/h1-5,7H,6H2/q+1.
What are the key properties of 1-(2,4-difluorophenyl)-2-(1,3-thiazol-3-ium-3-yl)ethanone?
1-(2,4-difluorophenyl)-2-(1,3-thiazol-3-ium-3-yl)ethanone has a molecular weight of 240.25 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-2-(1,3-thiazol-3-ium-3-yl)ethanone is sourced from PubChem (CID 19591755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).