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144060-96-8 molecular structure
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ethyl 2-[3-bromo-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate

ChemBase ID: 287822
Molecular Formular: C17H20BrNO3S
Molecular Mass: 398.3146
Monoisotopic Mass: 397.03472651
SMILES and InChIs

SMILES:
O=C(c1c(C)nc(c2ccc(OCC(C)C)c(Br)c2)s1)OCC
Canonical SMILES:
CCOC(=O)c1sc(nc1C)c1ccc(c(c1)Br)OCC(C)C
InChI:
InChI=1S/C17H20BrNO3S/c1-5-21-17(20)15-11(4)19-16(23-15)12-6-7-14(13(18)8-12)22-9-10(2)3/h6-8,10H,5,9H2,1-4H3
InChIKey:
LTBYCVZIMRJPCD-UHFFFAOYSA-N

Cite this record

CBID:287822 http://www.chembase.cn/molecule-287822.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2-[3-bromo-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate
IUPAC Traditional name
ethyl 2-[3-bromo-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate
Synonyms
Ethyl 2-(3-bromo-4-isobutoxyphenyl)-4-methyl-5-thiazolecarboxylate
CAS Number
144060-96-8
MDL Number
MFCD12828200
PubChem SID
180673353
PubChem CID
10883843

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD162495 Please log in.
Data Source Data ID
PubChem 10883843 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.136285  LogD (pH = 7.4) 5.1362877 
Log P 5.1362877  Molar Refractivity 105.3477 cm3
Polarizability 37.266495 Å3 Polar Surface Area 48.42 Å2
Rotatable Bonds Lipinski's Rule of Five false 

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

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