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1189999-01-6 molecular structure
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methyl 4-(1,3-thiazol-2-yloxy)benzoate

ChemBase ID: 290211
Molecular Formular: C11H9NO3S
Molecular Mass: 235.25906
Monoisotopic Mass: 235.03031415
SMILES and InChIs

SMILES:
O=C(OC)c1ccc(Oc2nccs2)cc1
Canonical SMILES:
COC(=O)c1ccc(cc1)Oc1nccs1
InChI:
InChI=1S/C11H9NO3S/c1-14-10(13)8-2-4-9(5-3-8)15-11-12-6-7-16-11/h2-7H,1H3
InChIKey:
GTAGKPHKKIJCSI-UHFFFAOYSA-N

Cite this record

CBID:290211 http://www.chembase.cn/molecule-290211.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 4-(1,3-thiazol-2-yloxy)benzoate
IUPAC Traditional name
methyl 4-(1,3-thiazol-2-yloxy)benzoate
Synonyms
Methyl 4-(2-thiazolyloxy)benzolate
CAS Number
1189999-01-6
MDL Number
MFCD09753044
PubChem SID
180675742
PubChem CID
46738264

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD228676 Please log in.
Data Source Data ID
PubChem 46738264 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.8200512  LogD (pH = 7.4) 2.8200526 
Log P 2.8200529  Molar Refractivity 59.0058 cm3
Polarizability 22.915281 Å3 Polar Surface Area 48.42 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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