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58905-44-5 molecular structure
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N-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-phenylacetamide

ChemBase ID: 84670
Molecular Formular: C12H11ClN2OS
Molecular Mass: 266.74654
Monoisotopic Mass: 266.02806166
SMILES and InChIs

SMILES:
N(c1nc(cs1)CCl)(c1ccccc1)C(=O)C
Canonical SMILES:
ClCc1csc(n1)N(c1ccccc1)C(=O)C
InChI:
InChI=1S/C12H11ClN2OS/c1-9(16)15(11-5-3-2-4-6-11)12-14-10(7-13)8-17-12/h2-6,8H,7H2,1H3
InChIKey:
ZVNIZGVXMHETAB-UHFFFAOYSA-N

Cite this record

CBID:84670 http://www.chembase.cn/molecule-84670.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-phenylacetamide
IUPAC Traditional name
N-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-phenylacetamide
Synonyms
N-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-phenylacetamide
CAS Number
58905-44-5
MDL Number
MFCD01566842
PubChem SID
162071786
PubChem CID
306088

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 306088 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.327354  H Acceptors
H Donor LogD (pH = 5.5) 2.7447374 
LogD (pH = 7.4) 2.7447374  Log P 2.7447374 
Molar Refractivity 67.8409 cm3 Polarizability 26.270378 Å3
Polar Surface Area 33.2 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
117 - 119°C expand Show data source
Hydrophobicity(logP)
1.437 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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