2-(5-methyl-1,3-thiazol-3-ium-3-yl)-1-phenylethanone

C12H12NOS+ — CID 4594916

IUPAC2-(5-methyl-1,3-thiazol-3-ium-3-yl)-1-phenylethanone
SMILESCc1c[n+](CC(=O)c2ccccc2)cs1
InChIInChI=1S/C12H12NOS/c1-10-7-13(9-15-10)8-12(14)11-5-3-2-4-6-11/h2-7,9H,8H2,1H3/q+1
InChIKeyYHTOMDDYQLLBIJ-UHFFFAOYSA-N
MW218.30 g/mol
LogP2.23
Rot. Bonds3

About 2-(5-methyl-1,3-thiazol-3-ium-3-yl)-1-phenylethanone

2-(5-methyl-1,3-thiazol-3-ium-3-yl)-1-phenylethanone (PubChem CID 4594916) has the molecular formula C12H12NOS+ and a molecular weight of 218.30 g/mol. Its IUPAC name is 2-(5-methyl-1,3-thiazol-3-ium-3-yl)-1-phenylethanone.

Molecular Properties

Compound Name2-(5-methyl-1,3-thiazol-3-ium-3-yl)-1-phenylethanone
PubChem CID4594916
Molecular FormulaC12H12NOS+
Molecular Weight218.30 g/mol
Exact Mass218.06
IUPAC Name2-(5-methyl-1,3-thiazol-3-ium-3-yl)-1-phenylethanone
SMILESCc1c[n+](CC(=O)c2ccccc2)cs1
InChIInChI=1S/C12H12NOS/c1-10-7-13(9-15-10)8-12(14)11-5-3-2-4-6-11/h2-7,9H,8H2,1H3/q+1
InChIKeyYHTOMDDYQLLBIJ-UHFFFAOYSA-N
XLogP2.23
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.23
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-(5-methyl-1,3-thiazol-3-ium-3-yl)-1-phenylethanone?
The IUPAC name of 2-(5-methyl-1,3-thiazol-3-ium-3-yl)-1-phenylethanone (CID 4594916) is 2-(5-methyl-1,3-thiazol-3-ium-3-yl)-1-phenylethanone.
What is the SMILES notation for 2-(5-methyl-1,3-thiazol-3-ium-3-yl)-1-phenylethanone?
The canonical SMILES for 2-(5-methyl-1,3-thiazol-3-ium-3-yl)-1-phenylethanone is Cc1c[n+](CC(=O)c2ccccc2)cs1.
What is the InChIKey of 2-(5-methyl-1,3-thiazol-3-ium-3-yl)-1-phenylethanone?
The InChIKey is YHTOMDDYQLLBIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12NOS/c1-10-7-13(9-15-10)8-12(14)11-5-3-2-4-6-11/h2-7,9H,8H2,1H3/q+1.
What are the key properties of 2-(5-methyl-1,3-thiazol-3-ium-3-yl)-1-phenylethanone?
2-(5-methyl-1,3-thiazol-3-ium-3-yl)-1-phenylethanone has a molecular weight of 218.30 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-1,3-thiazol-3-ium-3-yl)-1-phenylethanone is sourced from PubChem (CID 4594916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).