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

C13H14BrNO3S — CID 22734952

IUPAC1-(2,4-dimethoxyphenyl)-2-(1,3-thiazol-3-ium-3-yl)ethanone bromide
SMILESCOc1ccc(C(=O)C[n+]2ccsc2)c(OC)c1.[Br-]
InChIInChI=1S/C13H14NO3S.BrH/c1-16-10-3-4-11(13(7-10)17-2)12(15)8-14-5-6-18-9-14;/h3-7,9H,8H2,1-2H3;1H/q+1;/p-1
InChIKeySNCHTNFBWCUFDO-UHFFFAOYSA-M
MW344.23 g/mol
LogP-1.06
Rot. Bonds5

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

1-(2,4-dimethoxyphenyl)-2-(1,3-thiazol-3-ium-3-yl)ethanone bromide (PubChem CID 22734952) has the molecular formula C13H14BrNO3S and a molecular weight of 344.23 g/mol. Its IUPAC name is 1-(2,4-dimethoxyphenyl)-2-(1,3-thiazol-3-ium-3-yl)ethanone bromide.

Molecular Properties

Compound Name1-(2,4-dimethoxyphenyl)-2-(1,3-thiazol-3-ium-3-yl)ethanone bromide
PubChem CID22734952
Molecular FormulaC13H14BrNO3S
Molecular Weight344.23 g/mol
Exact Mass342.99
IUPAC Name1-(2,4-dimethoxyphenyl)-2-(1,3-thiazol-3-ium-3-yl)ethanone bromide
SMILESCOc1ccc(C(=O)C[n+]2ccsc2)c(OC)c1.[Br-]
InChIInChI=1S/C13H14NO3S.BrH/c1-16-10-3-4-11(13(7-10)17-2)12(15)8-14-5-6-18-9-14;/h3-7,9H,8H2,1-2H3;1H/q+1;/p-1
InChIKeySNCHTNFBWCUFDO-UHFFFAOYSA-M
XLogP-1.06
TPSA39.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.23
LogP ≤ 5-1.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-benzylpyridin-1-ium-1-yl)-1-(2,4-dimethoxyphenyl)ethanone
CID 4651882
1-(2,4-dimethoxyphenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)ethanone
CID 8876973
3-amino-1-(2,4-dimethoxyphenyl)propan-1-one
CID 93183350
4-(2,4-dimethoxyphenyl)-4-oxobutanamide
CID 56984225
2,4-dimethoxybenzoic acid
CID 7052
2,4-dimethoxybenzoic acid
CID 67450326
1-(2,4-dimethoxyphenyl)pent-3-yn-1-one
CID 114964937
(E)-1-(2,4-dimethoxyphenyl)pent-2-en-1-one
CID 103454091
1-(2-bromo-4,5-dimethoxyphenyl)-2-(4-methoxypyridin-1-ium-1-yl)ethanone bromide
CID 53344106
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-ethylbutanoate
CID 2463382
1-(2,4-dimethoxyphenyl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 62799846
2,4-dimethoxybenzoate
CID 6947027

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethoxyphenyl)-2-(1,3-thiazol-3-ium-3-yl)ethanone bromide?
The IUPAC name of 1-(2,4-dimethoxyphenyl)-2-(1,3-thiazol-3-ium-3-yl)ethanone bromide (CID 22734952) is 1-(2,4-dimethoxyphenyl)-2-(1,3-thiazol-3-ium-3-yl)ethanone bromide.
What is the SMILES notation for 1-(2,4-dimethoxyphenyl)-2-(1,3-thiazol-3-ium-3-yl)ethanone bromide?
The canonical SMILES for 1-(2,4-dimethoxyphenyl)-2-(1,3-thiazol-3-ium-3-yl)ethanone bromide is COc1ccc(C(=O)C[n+]2ccsc2)c(OC)c1.[Br-].
What is the InChIKey of 1-(2,4-dimethoxyphenyl)-2-(1,3-thiazol-3-ium-3-yl)ethanone bromide?
The InChIKey is SNCHTNFBWCUFDO-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H14NO3S.BrH/c1-16-10-3-4-11(13(7-10)17-2)12(15)8-14-5-6-18-9-14;/h3-7,9H,8H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-(2,4-dimethoxyphenyl)-2-(1,3-thiazol-3-ium-3-yl)ethanone bromide?
1-(2,4-dimethoxyphenyl)-2-(1,3-thiazol-3-ium-3-yl)ethanone bromide has a molecular weight of 344.23 g/mol, XLogP of -1.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethoxyphenyl)-2-(1,3-thiazol-3-ium-3-yl)ethanone bromide is sourced from PubChem (CID 22734952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).