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MFCD03791153 molecular structure
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(E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N'-hydroxyethenimidamide

ChemBase ID: 40118
Molecular Formular: C11H10ClN3OS
Molecular Mass: 267.7346
Monoisotopic Mass: 267.02331064
SMILES and InChIs

SMILES:
n1c(scc1c1ccc(cc1)Cl)C/C(=N\O)/N
Canonical SMILES:
O/N=C(\Cc1scc(n1)c1ccc(cc1)Cl)/N
InChI:
InChI=1S/C11H10ClN3OS/c12-8-3-1-7(2-4-8)9-6-17-11(14-9)5-10(13)15-16/h1-4,6,16H,5H2,(H2,13,15)
InChIKey:
QDDAHCAXRXTOCF-UHFFFAOYSA-N

Cite this record

CBID:40118 http://www.chembase.cn/molecule-40118.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N'-hydroxyethenimidamide
IUPAC Traditional name
(E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N'-hydroxyethenimidamide
Synonyms
2-[4-(4-Chlorophenyl)-1,3-thiazol-2-yl]-N'-hydroxyethanimidamide
MDL Number
MFCD03791153
PubChem SID
162044881
PubChem CID
5713585

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5713585 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.368134  H Acceptors
H Donor LogD (pH = 5.5) 2.5155816 
LogD (pH = 7.4) 2.5432494  Log P 2.544156 
Molar Refractivity 67.3862 cm3 Polarizability 27.164215 Å3
Polar Surface Area 71.5 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
150 - 152 °C expand Show data source
150-152°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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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