2-(2,4-dimethyl-1,3-thiazol-3-ium-3-yl)-1-phenylethanone bromide

C13H14BrNOS — CID 13212728

IUPAC2-(2,4-dimethyl-1,3-thiazol-3-ium-3-yl)-1-phenylethanone bromide
SMILESCc1csc(C)[n+]1CC(=O)c1ccccc1.[Br-]
InChIInChI=1S/C13H14NOS.BrH/c1-10-9-16-11(2)14(10)8-13(15)12-6-4-3-5-7-12;/h3-7,9H,8H2,1-2H3;1H/q+1;/p-1
InChIKeyGHWIEACTBNWNCZ-UHFFFAOYSA-M
MW312.23 g/mol
LogP-0.46
Rot. Bonds3

About 2-(2,4-dimethyl-1,3-thiazol-3-ium-3-yl)-1-phenylethanone bromide

2-(2,4-dimethyl-1,3-thiazol-3-ium-3-yl)-1-phenylethanone bromide (PubChem CID 13212728) has the molecular formula C13H14BrNOS and a molecular weight of 312.23 g/mol. Its IUPAC name is 2-(2,4-dimethyl-1,3-thiazol-3-ium-3-yl)-1-phenylethanone bromide.

Molecular Properties

Compound Name2-(2,4-dimethyl-1,3-thiazol-3-ium-3-yl)-1-phenylethanone bromide
PubChem CID13212728
Molecular FormulaC13H14BrNOS
Molecular Weight312.23 g/mol
Exact Mass311.00
IUPAC Name2-(2,4-dimethyl-1,3-thiazol-3-ium-3-yl)-1-phenylethanone bromide
SMILESCc1csc(C)[n+]1CC(=O)c1ccccc1.[Br-]
InChIInChI=1S/C13H14NOS.BrH/c1-10-9-16-11(2)14(10)8-13(15)12-6-4-3-5-7-12;/h3-7,9H,8H2,1-2H3;1H/q+1;/p-1
InChIKeyGHWIEACTBNWNCZ-UHFFFAOYSA-M
XLogP-0.46
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.23
LogP ≤ 5-0.46
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

Alagebrium Chloride
CID 216306
N-Phenacylthiazolium bromide
CID 9814367
Alagebrium
CID 216305
3-(2-(4-Bromophenyl)-2-oxoethyl)-4,5-dimethylthiazol-3-ium bromide
CID 2884688
2-Benzoyl-1,3-thiazole
CID 569967
2,4-Dimethyl-3-(2-oxo-2-phenylethyl)-1,3-thiazol-3-ium
CID 411743
3-Phenacylthiazolium
CID 1630820
1-(2-Phenyl-1,3-thiazol-4-yl)heptadecan-1-one
CID 25258608
Phenyl(2-phenyl-4-thiazolyl)methanone
CID 25259514
4-Benzoyl-1,3-thiazole
CID 78923540
N-phenacyl-4,5-dimethylthiazolium bromide
CID 216304
4-Methyl-3-(2-oxo-2-phenylethyl)-1,3-thiazol-3-ium bromide
CID 9796269

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethyl-1,3-thiazol-3-ium-3-yl)-1-phenylethanone bromide?
The IUPAC name of 2-(2,4-dimethyl-1,3-thiazol-3-ium-3-yl)-1-phenylethanone bromide (CID 13212728) is 2-(2,4-dimethyl-1,3-thiazol-3-ium-3-yl)-1-phenylethanone bromide.
What is the SMILES notation for 2-(2,4-dimethyl-1,3-thiazol-3-ium-3-yl)-1-phenylethanone bromide?
The canonical SMILES for 2-(2,4-dimethyl-1,3-thiazol-3-ium-3-yl)-1-phenylethanone bromide is Cc1csc(C)[n+]1CC(=O)c1ccccc1.[Br-].
What is the InChIKey of 2-(2,4-dimethyl-1,3-thiazol-3-ium-3-yl)-1-phenylethanone bromide?
The InChIKey is GHWIEACTBNWNCZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H14NOS.BrH/c1-10-9-16-11(2)14(10)8-13(15)12-6-4-3-5-7-12;/h3-7,9H,8H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 2-(2,4-dimethyl-1,3-thiazol-3-ium-3-yl)-1-phenylethanone bromide?
2-(2,4-dimethyl-1,3-thiazol-3-ium-3-yl)-1-phenylethanone bromide has a molecular weight of 312.23 g/mol, XLogP of -0.46, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethyl-1,3-thiazol-3-ium-3-yl)-1-phenylethanone bromide is sourced from PubChem (CID 13212728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).