1-[4-(diethylamino)phenyl]-2-(1,3-thiazol-3-ium-3-yl)ethanone bromide

C15H19BrN2OS — CID 22734956

IUPAC1-[4-(diethylamino)phenyl]-2-(1,3-thiazol-3-ium-3-yl)ethanone bromide
SMILESCCN(CC)c1ccc(C(=O)C[n+]2ccsc2)cc1.[Br-]
InChIInChI=1S/C15H19N2OS.BrH/c1-3-17(4-2)14-7-5-13(6-8-14)15(18)11-16-9-10-19-12-16;/h5-10,12H,3-4,11H2,1-2H3;1H/q+1;/p-1
InChIKeyQXKWWYHODPHEAT-UHFFFAOYSA-M
MW355.30 g/mol
LogP-0.23
Rot. Bonds6

About 1-[4-(diethylamino)phenyl]-2-(1,3-thiazol-3-ium-3-yl)ethanone bromide

1-[4-(diethylamino)phenyl]-2-(1,3-thiazol-3-ium-3-yl)ethanone bromide (PubChem CID 22734956) has the molecular formula C15H19BrN2OS and a molecular weight of 355.30 g/mol. Its IUPAC name is 1-[4-(diethylamino)phenyl]-2-(1,3-thiazol-3-ium-3-yl)ethanone bromide.

Molecular Properties

Compound Name1-[4-(diethylamino)phenyl]-2-(1,3-thiazol-3-ium-3-yl)ethanone bromide
PubChem CID22734956
Molecular FormulaC15H19BrN2OS
Molecular Weight355.30 g/mol
Exact Mass354.04
IUPAC Name1-[4-(diethylamino)phenyl]-2-(1,3-thiazol-3-ium-3-yl)ethanone bromide
SMILESCCN(CC)c1ccc(C(=O)C[n+]2ccsc2)cc1.[Br-]
InChIInChI=1S/C15H19N2OS.BrH/c1-3-17(4-2)14-7-5-13(6-8-14)15(18)11-16-9-10-19-12-16;/h5-10,12H,3-4,11H2,1-2H3;1H/q+1;/p-1
InChIKeyQXKWWYHODPHEAT-UHFFFAOYSA-M
XLogP-0.23
TPSA24.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.30
LogP ≤ 5-0.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(diethylamino)phenyl]-2-(1,3-thiazol-3-ium-3-yl)ethanone bromide?
The IUPAC name of 1-[4-(diethylamino)phenyl]-2-(1,3-thiazol-3-ium-3-yl)ethanone bromide (CID 22734956) is 1-[4-(diethylamino)phenyl]-2-(1,3-thiazol-3-ium-3-yl)ethanone bromide.
What is the SMILES notation for 1-[4-(diethylamino)phenyl]-2-(1,3-thiazol-3-ium-3-yl)ethanone bromide?
The canonical SMILES for 1-[4-(diethylamino)phenyl]-2-(1,3-thiazol-3-ium-3-yl)ethanone bromide is CCN(CC)c1ccc(C(=O)C[n+]2ccsc2)cc1.[Br-].
What is the InChIKey of 1-[4-(diethylamino)phenyl]-2-(1,3-thiazol-3-ium-3-yl)ethanone bromide?
The InChIKey is QXKWWYHODPHEAT-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H19N2OS.BrH/c1-3-17(4-2)14-7-5-13(6-8-14)15(18)11-16-9-10-19-12-16;/h5-10,12H,3-4,11H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-[4-(diethylamino)phenyl]-2-(1,3-thiazol-3-ium-3-yl)ethanone bromide?
1-[4-(diethylamino)phenyl]-2-(1,3-thiazol-3-ium-3-yl)ethanone bromide has a molecular weight of 355.30 g/mol, XLogP of -0.23, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(diethylamino)phenyl]-2-(1,3-thiazol-3-ium-3-yl)ethanone bromide is sourced from PubChem (CID 22734956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).