1-(4-chlorophenyl)-2-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]ethanone

C14H15ClNO2S+ — CID 18432197

IUPAC1-(4-chlorophenyl)-2-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]ethanone
SMILESCc1c(CCO)sc[n+]1CC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H15ClNO2S/c1-10-14(6-7-17)19-9-16(10)8-13(18)11-2-4-12(15)5-3-11/h2-5,9,17H,6-8H2,1H3/q+1
InChIKeyUEMMLWQTIDSRIF-UHFFFAOYSA-N
MW296.80 g/mol
LogP2.42
Rot. Bonds5

About 1-(4-chlorophenyl)-2-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]ethanone

1-(4-chlorophenyl)-2-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]ethanone (PubChem CID 18432197) has the molecular formula C14H15ClNO2S+ and a molecular weight of 296.80 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]ethanone.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]ethanone
PubChem CID18432197
Molecular FormulaC14H15ClNO2S+
Molecular Weight296.80 g/mol
Exact Mass296.05
IUPAC Name1-(4-chlorophenyl)-2-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]ethanone
SMILESCc1c(CCO)sc[n+]1CC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H15ClNO2S/c1-10-14(6-7-17)19-9-16(10)8-13(18)11-2-4-12(15)5-3-11/h2-5,9,17H,6-8H2,1H3/q+1
InChIKeyUEMMLWQTIDSRIF-UHFFFAOYSA-N
XLogP2.42
TPSA41.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.80
LogP ≤ 52.42
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-(4-bromophenyl)-2-(4,5-dimethyl-1,3-thiazol-3-ium-3-yl)ethanone
CID 2267287
2-[3-[12-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]dodecyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol diiodide
CID 11479574
1-(4-chlorophenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone
CID 3128667
2-(4-methyl-3-phenacyl-1,3-thiazol-3-ium-5-yl)ethyl 2-chloro-5-nitrobenzoate
CID 2307109
2-[3-[2-(dimethylamino)ethyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol
CID 57192192
2-[3-[(2-aminophenyl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol chloride
CID 24772673
2-(4-methyl-3-phenacyl-1,3-thiazol-3-ium-5-yl)ethyl 2-[(5R,7R)-3-methyl-1-adamantyl]acetate
CID 98121118
1-(4-chlorophenyl)-2-(4-chloropyridin-1-ium-1-yl)ethanone iodide
CID 88819755
2-(2-bromopyridin-1-ium-1-yl)-1-(4-chlorophenyl)ethanone bromide
CID 15210658
1-(4-chlorophenyl)-2-(4-ethylpyridin-1-ium-1-yl)ethanone
CID 8857646
2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;1,2-diphenylethane-1,2-dione;chloride
CID 66628424
1-(4-chlorophenyl)-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]ethanone
CID 62029259

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]ethanone?
The IUPAC name of 1-(4-chlorophenyl)-2-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]ethanone (CID 18432197) is 1-(4-chlorophenyl)-2-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]ethanone.
What is the SMILES notation for 1-(4-chlorophenyl)-2-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]ethanone?
The canonical SMILES for 1-(4-chlorophenyl)-2-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]ethanone is Cc1c(CCO)sc[n+]1CC(=O)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-2-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]ethanone?
The InChIKey is UEMMLWQTIDSRIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClNO2S/c1-10-14(6-7-17)19-9-16(10)8-13(18)11-2-4-12(15)5-3-11/h2-5,9,17H,6-8H2,1H3/q+1.
What are the key properties of 1-(4-chlorophenyl)-2-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]ethanone?
1-(4-chlorophenyl)-2-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]ethanone has a molecular weight of 296.80 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]ethanone is sourced from PubChem (CID 18432197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).