2-(2-anilino-4-methyl-1,3-thiazol-3-ium-3-yl)-1-(2,4-dimethylphenyl)ethanone

C20H21N2OS+ — CID 21176265

IUPAC2-(2-anilino-4-methyl-1,3-thiazol-3-ium-3-yl)-1-(2,4-dimethylphenyl)ethanone
SMILESCc1ccc(C(=O)C[n+]2c(C)csc2Nc2ccccc2)c(C)c1
InChIInChI=1S/C20H20N2OS/c1-14-9-10-18(15(2)11-14)19(23)12-22-16(3)13-24-20(22)21-17-7-5-4-6-8-17/h4-11,13H,12H2,1-3H3/p+1
InChIKeyAIUPEBMFTDZZOF-UHFFFAOYSA-O
MW337.47 g/mol
LogP4.59
Rot. Bonds5

About 2-(2-anilino-4-methyl-1,3-thiazol-3-ium-3-yl)-1-(2,4-dimethylphenyl)ethanone

2-(2-anilino-4-methyl-1,3-thiazol-3-ium-3-yl)-1-(2,4-dimethylphenyl)ethanone (PubChem CID 21176265) has the molecular formula C20H21N2OS+ and a molecular weight of 337.47 g/mol. Its IUPAC name is 2-(2-anilino-4-methyl-1,3-thiazol-3-ium-3-yl)-1-(2,4-dimethylphenyl)ethanone.

Molecular Properties

Compound Name2-(2-anilino-4-methyl-1,3-thiazol-3-ium-3-yl)-1-(2,4-dimethylphenyl)ethanone
PubChem CID21176265
Molecular FormulaC20H21N2OS+
Molecular Weight337.47 g/mol
Exact Mass337.14
IUPAC Name2-(2-anilino-4-methyl-1,3-thiazol-3-ium-3-yl)-1-(2,4-dimethylphenyl)ethanone
SMILESCc1ccc(C(=O)C[n+]2c(C)csc2Nc2ccccc2)c(C)c1
InChIInChI=1S/C20H20N2OS/c1-14-9-10-18(15(2)11-14)19(23)12-22-16(3)13-24-20(22)21-17-7-5-4-6-8-17/h4-11,13H,12H2,1-3H3/p+1
InChIKeyAIUPEBMFTDZZOF-UHFFFAOYSA-O
XLogP4.59
TPSA32.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-(2,4-dimethylphenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone
CID 4150720
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,4-dimethylphenyl)ethanone
CID 2530739
1-[4-[[3-benzyl-4-(4-methylphenyl)-1,3-thiazol-3-ium-2-yl]amino]phenyl]ethanone
CID 126574994
1-(2,4-dimethylphenyl)butane-1,3-dione
CID 19917258
1-(2,4-dimethylphenyl)-2-(4-methylanilino)ethanone
CID 82119914
1-(2,4-dimethylphenyl)-2-(2-methylphenyl)sulfinylethanone
CID 64639745
3-(2,4-dimethylphenyl)-N-methyl-3-oxopropanethioamide
CID 142659824
1-(2,4-dimethylphenyl)-2-(N-ethylanilino)ethanone
CID 21420194
1-(2,4-dimethylphenyl)-2-(4-ethylanilino)ethanone
CID 94278555
1-(2,4-dimethylphenyl)-2-(4-phenoxyphenoxy)ethanone
CID 2462834
2-(2-aminophenoxy)-1-(2,4-dimethylphenyl)ethanone
CID 46307357
methyl 2-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanylacetate
CID 43414147

Frequently Asked Questions

What is the IUPAC name of 2-(2-anilino-4-methyl-1,3-thiazol-3-ium-3-yl)-1-(2,4-dimethylphenyl)ethanone?
The IUPAC name of 2-(2-anilino-4-methyl-1,3-thiazol-3-ium-3-yl)-1-(2,4-dimethylphenyl)ethanone (CID 21176265) is 2-(2-anilino-4-methyl-1,3-thiazol-3-ium-3-yl)-1-(2,4-dimethylphenyl)ethanone.
What is the SMILES notation for 2-(2-anilino-4-methyl-1,3-thiazol-3-ium-3-yl)-1-(2,4-dimethylphenyl)ethanone?
The canonical SMILES for 2-(2-anilino-4-methyl-1,3-thiazol-3-ium-3-yl)-1-(2,4-dimethylphenyl)ethanone is Cc1ccc(C(=O)C[n+]2c(C)csc2Nc2ccccc2)c(C)c1.
What is the InChIKey of 2-(2-anilino-4-methyl-1,3-thiazol-3-ium-3-yl)-1-(2,4-dimethylphenyl)ethanone?
The InChIKey is AIUPEBMFTDZZOF-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H20N2OS/c1-14-9-10-18(15(2)11-14)19(23)12-22-16(3)13-24-20(22)21-17-7-5-4-6-8-17/h4-11,13H,12H2,1-3H3/p+1.
What are the key properties of 2-(2-anilino-4-methyl-1,3-thiazol-3-ium-3-yl)-1-(2,4-dimethylphenyl)ethanone?
2-(2-anilino-4-methyl-1,3-thiazol-3-ium-3-yl)-1-(2,4-dimethylphenyl)ethanone has a molecular weight of 337.47 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-anilino-4-methyl-1,3-thiazol-3-ium-3-yl)-1-(2,4-dimethylphenyl)ethanone is sourced from PubChem (CID 21176265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).