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54001-07-9 molecular structure
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1-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethan-1-one

ChemBase ID: 41892
Molecular Formular: C12H10ClNOS
Molecular Mass: 251.7319
Monoisotopic Mass: 251.01716263
SMILES and InChIs

SMILES:
c1(sc(nc1C)c1ccc(cc1)Cl)C(=O)C
Canonical SMILES:
Clc1ccc(cc1)c1nc(c(s1)C(=O)C)C
InChI:
InChI=1S/C12H10ClNOS/c1-7-11(8(2)15)16-12(14-7)9-3-5-10(13)6-4-9/h3-6H,1-2H3
InChIKey:
XMWJEFHMMZUNES-UHFFFAOYSA-N

Cite this record

CBID:41892 http://www.chembase.cn/molecule-41892.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethan-1-one
IUPAC Traditional name
1-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethanone
Synonyms
1-[2-(4-Chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-1-ethanone
1-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethan-1-one
CAS Number
54001-07-9
MDL Number
MFCD01871615
PubChem SID
162046655
PubChem CID
2728459

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.803607  H Acceptors
H Donor LogD (pH = 5.5) 3.0822966 
LogD (pH = 7.4) 3.0823104  Log P 3.0823107 
Molar Refractivity 75.9512 cm3 Polarizability 25.763868 Å3
Polar Surface Area 29.96 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
125 - 127 °C expand Show data source
125-127°C expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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