1-(2,4-dichlorophenyl)-2-(4,5-dimethyl-1,3-thiazol-3-ium-3-yl)ethanone

C13H12Cl2NOS+ — CID 21078935

IUPAC1-(2,4-dichlorophenyl)-2-(4,5-dimethyl-1,3-thiazol-3-ium-3-yl)ethanone
SMILESCc1sc[n+](CC(=O)c2ccc(Cl)cc2Cl)c1C
InChIInChI=1S/C13H12Cl2NOS/c1-8-9(2)18-7-16(8)6-13(17)11-4-3-10(14)5-12(11)15/h3-5,7H,6H2,1-2H3/q+1
InChIKeyRTXJWKUAVIFTHY-UHFFFAOYSA-N
MW301.22 g/mol
LogP3.84
Rot. Bonds3

About 1-(2,4-dichlorophenyl)-2-(4,5-dimethyl-1,3-thiazol-3-ium-3-yl)ethanone

1-(2,4-dichlorophenyl)-2-(4,5-dimethyl-1,3-thiazol-3-ium-3-yl)ethanone (PubChem CID 21078935) has the molecular formula C13H12Cl2NOS+ and a molecular weight of 301.22 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-2-(4,5-dimethyl-1,3-thiazol-3-ium-3-yl)ethanone.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-2-(4,5-dimethyl-1,3-thiazol-3-ium-3-yl)ethanone
PubChem CID21078935
Molecular FormulaC13H12Cl2NOS+
Molecular Weight301.22 g/mol
Exact Mass300.00
IUPAC Name1-(2,4-dichlorophenyl)-2-(4,5-dimethyl-1,3-thiazol-3-ium-3-yl)ethanone
SMILESCc1sc[n+](CC(=O)c2ccc(Cl)cc2Cl)c1C
InChIInChI=1S/C13H12Cl2NOS/c1-8-9(2)18-7-16(8)6-13(17)11-4-3-10(14)5-12(11)15/h3-5,7H,6H2,1-2H3/q+1
InChIKeyRTXJWKUAVIFTHY-UHFFFAOYSA-N
XLogP3.84
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.22
LogP ≤ 53.84
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-(2,4-dichlorophenyl)-2-(4-methylpyridin-1-ium-1-yl)ethanone;hydrochloride
CID 126958639
1-(2,4-dichlorophenyl)-4-methylpent-4-en-1-one
CID 115802801
1-(4-chlorophenyl)-2-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]ethanone
CID 18432197
1-(2,4-dichlorophenyl)-2-(2-methylphenyl)ethanone
CID 55196773
3-(2,4-dichlorophenyl)-3-oxopropanal
CID 10889333
1-(2,4-dichlorophenyl)-2-[4-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]ethanone bromide
CID 45123596
1-(2,4-dichlorophenyl)hexan-1-one
CID 57230005
1-(2,4-dichlorophenyl)-4-thiophen-2-ylbutane-1,4-dione
CID 126060994
[2-(2,4-dichlorophenyl)-2-oxoethyl] 2-ethylbutanoate
CID 2378941
1-(2,4-dichlorophenyl)-3-methylsulfonylpropan-1-one
CID 114969550
2-[2-(2,4-dichlorophenyl)-2-oxoethyl]-3-methylnaphthalene-1,4-dione
CID 2766679
1-(2,4-dichlorophenyl)-2-[3-(3,4-dichlorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium-1-yl]ethanone
CID 1397663

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-2-(4,5-dimethyl-1,3-thiazol-3-ium-3-yl)ethanone?
The IUPAC name of 1-(2,4-dichlorophenyl)-2-(4,5-dimethyl-1,3-thiazol-3-ium-3-yl)ethanone (CID 21078935) is 1-(2,4-dichlorophenyl)-2-(4,5-dimethyl-1,3-thiazol-3-ium-3-yl)ethanone.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-2-(4,5-dimethyl-1,3-thiazol-3-ium-3-yl)ethanone?
The canonical SMILES for 1-(2,4-dichlorophenyl)-2-(4,5-dimethyl-1,3-thiazol-3-ium-3-yl)ethanone is Cc1sc[n+](CC(=O)c2ccc(Cl)cc2Cl)c1C.
What is the InChIKey of 1-(2,4-dichlorophenyl)-2-(4,5-dimethyl-1,3-thiazol-3-ium-3-yl)ethanone?
The InChIKey is RTXJWKUAVIFTHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2NOS/c1-8-9(2)18-7-16(8)6-13(17)11-4-3-10(14)5-12(11)15/h3-5,7H,6H2,1-2H3/q+1.
What are the key properties of 1-(2,4-dichlorophenyl)-2-(4,5-dimethyl-1,3-thiazol-3-ium-3-yl)ethanone?
1-(2,4-dichlorophenyl)-2-(4,5-dimethyl-1,3-thiazol-3-ium-3-yl)ethanone has a molecular weight of 301.22 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-2-(4,5-dimethyl-1,3-thiazol-3-ium-3-yl)ethanone is sourced from PubChem (CID 21078935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).