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

C12H12BrNOS — CID 22220740

IUPAC2-(2-methyl-1,3-thiazol-3-ium-3-yl)-1-phenylethanone bromide
SMILESCc1scc[n+]1CC(=O)c1ccccc1.[Br-]
InChIInChI=1S/C12H12NOS.BrH/c1-10-13(7-8-15-10)9-12(14)11-5-3-2-4-6-11;/h2-8H,9H2,1H3;1H/q+1;/p-1
InChIKeyQLCBHRAXCOWHGR-UHFFFAOYSA-M
MW298.20 g/mol
LogP-0.77
Rot. Bonds3

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

2-(2-methyl-1,3-thiazol-3-ium-3-yl)-1-phenylethanone bromide (PubChem CID 22220740) has the molecular formula C12H12BrNOS and a molecular weight of 298.20 g/mol. Its IUPAC name is 2-(2-methyl-1,3-thiazol-3-ium-3-yl)-1-phenylethanone bromide.

Molecular Properties

Compound Name2-(2-methyl-1,3-thiazol-3-ium-3-yl)-1-phenylethanone bromide
PubChem CID22220740
Molecular FormulaC12H12BrNOS
Molecular Weight298.20 g/mol
Exact Mass296.98
IUPAC Name2-(2-methyl-1,3-thiazol-3-ium-3-yl)-1-phenylethanone bromide
SMILESCc1scc[n+]1CC(=O)c1ccccc1.[Br-]
InChIInChI=1S/C12H12NOS.BrH/c1-10-13(7-8-15-10)9-12(14)11-5-3-2-4-6-11;/h2-8H,9H2,1H3;1H/q+1;/p-1
InChIKeyQLCBHRAXCOWHGR-UHFFFAOYSA-M
XLogP-0.77
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.20
LogP ≤ 5-0.77
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 2-(2-methyl-1,3-thiazol-3-ium-3-yl)-1-phenylethanone bromide?
The IUPAC name of 2-(2-methyl-1,3-thiazol-3-ium-3-yl)-1-phenylethanone bromide (CID 22220740) is 2-(2-methyl-1,3-thiazol-3-ium-3-yl)-1-phenylethanone bromide.
What is the SMILES notation for 2-(2-methyl-1,3-thiazol-3-ium-3-yl)-1-phenylethanone bromide?
The canonical SMILES for 2-(2-methyl-1,3-thiazol-3-ium-3-yl)-1-phenylethanone bromide is Cc1scc[n+]1CC(=O)c1ccccc1.[Br-].
What is the InChIKey of 2-(2-methyl-1,3-thiazol-3-ium-3-yl)-1-phenylethanone bromide?
The InChIKey is QLCBHRAXCOWHGR-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H12NOS.BrH/c1-10-13(7-8-15-10)9-12(14)11-5-3-2-4-6-11;/h2-8H,9H2,1H3;1H/q+1;/p-1.
What are the key properties of 2-(2-methyl-1,3-thiazol-3-ium-3-yl)-1-phenylethanone bromide?
2-(2-methyl-1,3-thiazol-3-ium-3-yl)-1-phenylethanone bromide has a molecular weight of 298.20 g/mol, XLogP of -0.77, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-1,3-thiazol-3-ium-3-yl)-1-phenylethanone bromide is sourced from PubChem (CID 22220740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).