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583057-48-1 molecular structure
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1-[(2R)-2-[(7-chloro-1-benzothiophen-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole

ChemBase ID: 177746
Molecular Formular: C20H15Cl3N2OS
Molecular Mass: 437.7699
Monoisotopic Mass: 435.99706715
SMILES and InChIs

SMILES:
c1ccc2c(c1Cl)scc2CO[C@H](c1c(cc(cc1)Cl)Cl)Cn1cncc1
Canonical SMILES:
Clc1ccc(c(c1)Cl)[C@H](Cn1ccnc1)OCc1csc2c1cccc2Cl
InChI:
InChI=1S/C20H15Cl3N2OS/c21-14-4-5-16(18(23)8-14)19(9-25-7-6-24-12-25)26-10-13-11-27-20-15(13)2-1-3-17(20)22/h1-8,11-12,19H,9-10H2/t19-/m0/s1
InChIKey:
JLGKQTAYUIMGRK-IBGZPJMESA-N

Cite this record

CBID:177746 http://www.chembase.cn/molecule-177746.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[(2R)-2-[(7-chloro-1-benzothiophen-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole
IUPAC Traditional name
arasertaconazole
Synonyms
1-[(2R)-2-[(7-Chlorobenzo[b]thien-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl]-1H-Imidazole
Arasertaconazole
(R)-Sertaconazole
CAS Number
583057-48-1
PubChem SID
164233656
PubChem CID
6604451

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC S278505 external link Add to cart
PubChem 6604451 external link
Data Source Data ID Price
TRC
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Data Source Data ID
PubChem 6604451 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.6981435  LogD (pH = 7.4) 6.1626396 
Log P 6.2283483  Molar Refractivity 111.6029 cm3
Polarizability 44.26195 Å3 Polar Surface Area 27.05 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - S278505 external link
(R)-Sertaconazole is the (R)-enantiomer of Sertaconazole, an imidazole antifungal agent that inhibits the synthesis of ergosterol, an essential cell wall component of fungi.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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