1-(2,4-difluorophenyl)-2-(4,5-dihydro-1,3-thiazol-3-ium-3-yl)ethanone

C11H10F2NOS+ — CID 18432214

IUPAC1-(2,4-difluorophenyl)-2-(4,5-dihydro-1,3-thiazol-3-ium-3-yl)ethanone
SMILESO=C(C[N+]1=CSCC1)c1ccc(F)cc1F
InChIInChI=1S/C11H10F2NOS/c12-8-1-2-9(10(13)5-8)11(15)6-14-3-4-16-7-14/h1-2,5,7H,3-4,6H2/q+1
InChIKeyJDIAGYMFISIHDG-UHFFFAOYSA-N
MW242.27 g/mol
LogP1.94
Rot. Bonds3

About 1-(2,4-difluorophenyl)-2-(4,5-dihydro-1,3-thiazol-3-ium-3-yl)ethanone

1-(2,4-difluorophenyl)-2-(4,5-dihydro-1,3-thiazol-3-ium-3-yl)ethanone (PubChem CID 18432214) has the molecular formula C11H10F2NOS+ and a molecular weight of 242.27 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-2-(4,5-dihydro-1,3-thiazol-3-ium-3-yl)ethanone.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-2-(4,5-dihydro-1,3-thiazol-3-ium-3-yl)ethanone
PubChem CID18432214
Molecular FormulaC11H10F2NOS+
Molecular Weight242.27 g/mol
Exact Mass242.04
IUPAC Name1-(2,4-difluorophenyl)-2-(4,5-dihydro-1,3-thiazol-3-ium-3-yl)ethanone
SMILESO=C(C[N+]1=CSCC1)c1ccc(F)cc1F
InChIInChI=1S/C11H10F2NOS/c12-8-1-2-9(10(13)5-8)11(15)6-14-3-4-16-7-14/h1-2,5,7H,3-4,6H2/q+1
InChIKeyJDIAGYMFISIHDG-UHFFFAOYSA-N
XLogP1.94
TPSA20.08 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.94
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-(4,5-dihydro-1,3-thiazol-3-ium-3-yl)ethanone?
The IUPAC name of 1-(2,4-difluorophenyl)-2-(4,5-dihydro-1,3-thiazol-3-ium-3-yl)ethanone (CID 18432214) is 1-(2,4-difluorophenyl)-2-(4,5-dihydro-1,3-thiazol-3-ium-3-yl)ethanone.
What is the SMILES notation for 1-(2,4-difluorophenyl)-2-(4,5-dihydro-1,3-thiazol-3-ium-3-yl)ethanone?
The canonical SMILES for 1-(2,4-difluorophenyl)-2-(4,5-dihydro-1,3-thiazol-3-ium-3-yl)ethanone is O=C(C[N+]1=CSCC1)c1ccc(F)cc1F.
What is the InChIKey of 1-(2,4-difluorophenyl)-2-(4,5-dihydro-1,3-thiazol-3-ium-3-yl)ethanone?
The InChIKey is JDIAGYMFISIHDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F2NOS/c12-8-1-2-9(10(13)5-8)11(15)6-14-3-4-16-7-14/h1-2,5,7H,3-4,6H2/q+1.
What are the key properties of 1-(2,4-difluorophenyl)-2-(4,5-dihydro-1,3-thiazol-3-ium-3-yl)ethanone?
1-(2,4-difluorophenyl)-2-(4,5-dihydro-1,3-thiazol-3-ium-3-yl)ethanone has a molecular weight of 242.27 g/mol, XLogP of 1.94, 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-(4,5-dihydro-1,3-thiazol-3-ium-3-yl)ethanone is sourced from PubChem (CID 18432214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).