1-(4-bromophenyl)-2-(4,5-dimethyl-1,3-thiazol-3-ium-3-yl)ethanone

C13H13BrNOS+ — CID 2267287

IUPAC1-(4-bromophenyl)-2-(4,5-dimethyl-1,3-thiazol-3-ium-3-yl)ethanone
SMILESCc1sc[n+](CC(=O)c2ccc(Br)cc2)c1C
InChIInChI=1S/C13H13BrNOS/c1-9-10(2)17-8-15(9)7-13(16)11-3-5-12(14)6-4-11/h3-6,8H,7H2,1-2H3/q+1
InChIKeyMNXFAHBZZGEGPQ-UHFFFAOYSA-N
MW311.22 g/mol
LogP3.30
Rot. Bonds3

About 1-(4-bromophenyl)-2-(4,5-dimethyl-1,3-thiazol-3-ium-3-yl)ethanone

1-(4-bromophenyl)-2-(4,5-dimethyl-1,3-thiazol-3-ium-3-yl)ethanone (PubChem CID 2267287) has the molecular formula C13H13BrNOS+ and a molecular weight of 311.22 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-(4,5-dimethyl-1,3-thiazol-3-ium-3-yl)ethanone.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-(4,5-dimethyl-1,3-thiazol-3-ium-3-yl)ethanone
PubChem CID2267287
Molecular FormulaC13H13BrNOS+
Molecular Weight311.22 g/mol
Exact Mass309.99
IUPAC Name1-(4-bromophenyl)-2-(4,5-dimethyl-1,3-thiazol-3-ium-3-yl)ethanone
SMILESCc1sc[n+](CC(=O)c2ccc(Br)cc2)c1C
InChIInChI=1S/C13H13BrNOS/c1-9-10(2)17-8-15(9)7-13(16)11-3-5-12(14)6-4-11/h3-6,8H,7H2,1-2H3/q+1
InChIKeyMNXFAHBZZGEGPQ-UHFFFAOYSA-N
XLogP3.30
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.22
LogP ≤ 53.30
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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Related Compounds

1-(4-bromophenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone;hydrobromide
CID 126959290
1-(4-chlorophenyl)-2-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]ethanone
CID 18432197
1-(4-bromophenyl)-2-(4-methylpyridin-1-ium-1-yl)ethanone bromide
CID 14913611
2-[2-amino-4-(4-bromophenyl)-3-methylimidazol-1-ium-1-yl]-1-(4-bromophenyl)ethanone
CID 4209454
1-(4-bromophenyl)-2-(2-chloropyridin-1-ium-1-yl)ethanone
CID 3755986
1-(4-bromophenyl)-2-(6-methylquinolin-1-ium-1-yl)ethanone;hydrobromide
CID 126958166
2-(4-benzyl-2,5-dimethylpyridin-1-ium-1-yl)-1-(4-bromophenyl)ethanone
CID 12528659
1-(4-bromophenyl)-2-(1,3,5-trimethyl-1,2,4-triazol-4-ium-4-yl)ethanone
CID 23269774
2-(2-amino-5-methyl-1,3,4-oxadiazol-3-ium-3-yl)-1-(4-bromophenyl)ethanone bromide
CID 13120609
2-(2-amino-3-bromo-5-chloropyridin-1-ium-1-yl)-1-(4-bromophenyl)ethanone
CID 141478925
1-(4-bromophenyl)-2-phosphanylethanone;hydrobromide
CID 173013220
2-(2-bromopyridin-1-ium-1-yl)-1-(4-methylphenyl)ethanone bromide
CID 21177477

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-(4,5-dimethyl-1,3-thiazol-3-ium-3-yl)ethanone?
The IUPAC name of 1-(4-bromophenyl)-2-(4,5-dimethyl-1,3-thiazol-3-ium-3-yl)ethanone (CID 2267287) is 1-(4-bromophenyl)-2-(4,5-dimethyl-1,3-thiazol-3-ium-3-yl)ethanone.
What is the SMILES notation for 1-(4-bromophenyl)-2-(4,5-dimethyl-1,3-thiazol-3-ium-3-yl)ethanone?
The canonical SMILES for 1-(4-bromophenyl)-2-(4,5-dimethyl-1,3-thiazol-3-ium-3-yl)ethanone is Cc1sc[n+](CC(=O)c2ccc(Br)cc2)c1C.
What is the InChIKey of 1-(4-bromophenyl)-2-(4,5-dimethyl-1,3-thiazol-3-ium-3-yl)ethanone?
The InChIKey is MNXFAHBZZGEGPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrNOS/c1-9-10(2)17-8-15(9)7-13(16)11-3-5-12(14)6-4-11/h3-6,8H,7H2,1-2H3/q+1.
What are the key properties of 1-(4-bromophenyl)-2-(4,5-dimethyl-1,3-thiazol-3-ium-3-yl)ethanone?
1-(4-bromophenyl)-2-(4,5-dimethyl-1,3-thiazol-3-ium-3-yl)ethanone has a molecular weight of 311.22 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-(4,5-dimethyl-1,3-thiazol-3-ium-3-yl)ethanone is sourced from PubChem (CID 2267287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).