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

C14H16NOS+ — CID 13212730

IUPAC2-(2,4-dimethyl-1,3-thiazol-3-ium-3-yl)-1-(4-methylphenyl)ethanone
SMILESCc1ccc(C(=O)C[n+]2c(C)csc2C)cc1
InChIInChI=1S/C14H16NOS/c1-10-4-6-13(7-5-10)14(16)8-15-11(2)9-17-12(15)3/h4-7,9H,8H2,1-3H3/q+1
InChIKeyBRXAENYJTXXLBC-UHFFFAOYSA-N
MW246.36 g/mol
LogP2.84
Rot. Bonds3

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

2-(2,4-dimethyl-1,3-thiazol-3-ium-3-yl)-1-(4-methylphenyl)ethanone (PubChem CID 13212730) has the molecular formula C14H16NOS+ and a molecular weight of 246.36 g/mol. Its IUPAC name is 2-(2,4-dimethyl-1,3-thiazol-3-ium-3-yl)-1-(4-methylphenyl)ethanone.

Molecular Properties

Compound Name2-(2,4-dimethyl-1,3-thiazol-3-ium-3-yl)-1-(4-methylphenyl)ethanone
PubChem CID13212730
Molecular FormulaC14H16NOS+
Molecular Weight246.36 g/mol
Exact Mass246.09
IUPAC Name2-(2,4-dimethyl-1,3-thiazol-3-ium-3-yl)-1-(4-methylphenyl)ethanone
SMILESCc1ccc(C(=O)C[n+]2c(C)csc2C)cc1
InChIInChI=1S/C14H16NOS/c1-10-4-6-13(7-5-10)14(16)8-15-11(2)9-17-12(15)3/h4-7,9H,8H2,1-3H3/q+1
InChIKeyBRXAENYJTXXLBC-UHFFFAOYSA-N
XLogP2.84
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.36
LogP ≤ 52.84
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-fluorophenyl)-2-(2,4,6-trimethylpyridin-1-ium-1-yl)ethanone
CID 5206342
1-(4-phenylphenyl)-2-(2,4,6-trimethylpyridin-1-ium-1-yl)ethanone;hydrobromide
CID 126959018
2-(2-anilino-4-methyl-1,3-thiazol-3-ium-3-yl)-1-(2,4-dimethylphenyl)ethanone
CID 21176265
1-(4-methylphenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone iodide
CID 14438050
2-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-3-yl)-1-(4-methylphenyl)ethanone bromide
CID 57458948
3-fluoro-1-(4-methylphenyl)propan-1-one
CID 89142724
2-[(4-bromothiophen-2-yl)methyl-methylamino]-1-(4-methylphenyl)ethanone
CID 62052681
2-(2-amino-4,5,6,7-tetrahydro-1,3-benzoxazol-3-ium-3-yl)-1-(4-methylphenyl)ethanone bromide
CID 10926182
2-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)-1-(4-methylphenyl)ethanone
CID 4172537
2-(2-bromopyridin-1-ium-1-yl)-1-(4-methylphenyl)ethanone bromide
CID 21177477
1-(4-methylphenyl)-2-[3-[2-(4-methylphenyl)-2-oxoethyl]imidazol-3-ium-1-yl]ethanone
CID 10409474
1-(4-bromophenyl)-2-(4-methylpyridin-1-ium-1-yl)ethanone bromide
CID 14913611

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethyl-1,3-thiazol-3-ium-3-yl)-1-(4-methylphenyl)ethanone?
The IUPAC name of 2-(2,4-dimethyl-1,3-thiazol-3-ium-3-yl)-1-(4-methylphenyl)ethanone (CID 13212730) is 2-(2,4-dimethyl-1,3-thiazol-3-ium-3-yl)-1-(4-methylphenyl)ethanone.
What is the SMILES notation for 2-(2,4-dimethyl-1,3-thiazol-3-ium-3-yl)-1-(4-methylphenyl)ethanone?
The canonical SMILES for 2-(2,4-dimethyl-1,3-thiazol-3-ium-3-yl)-1-(4-methylphenyl)ethanone is Cc1ccc(C(=O)C[n+]2c(C)csc2C)cc1.
What is the InChIKey of 2-(2,4-dimethyl-1,3-thiazol-3-ium-3-yl)-1-(4-methylphenyl)ethanone?
The InChIKey is BRXAENYJTXXLBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16NOS/c1-10-4-6-13(7-5-10)14(16)8-15-11(2)9-17-12(15)3/h4-7,9H,8H2,1-3H3/q+1.
What are the key properties of 2-(2,4-dimethyl-1,3-thiazol-3-ium-3-yl)-1-(4-methylphenyl)ethanone?
2-(2,4-dimethyl-1,3-thiazol-3-ium-3-yl)-1-(4-methylphenyl)ethanone has a molecular weight of 246.36 g/mol, XLogP of 2.84, 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-(4-methylphenyl)ethanone is sourced from PubChem (CID 13212730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).