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368890-20-4 molecular structure
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2-{[(4-chloro-3-methoxypyridin-2-yl)methyl]sulfanyl}-5-(difluoromethoxy)-1H-1,3-benzodiazole

ChemBase ID: 798600
Molecular Formular: C15H12ClF2N3O2S
Molecular Mass: 371.7894864
Monoisotopic Mass: 371.03068176
SMILES and InChIs

SMILES:
c12[nH]c(nc1cc(cc2)OC(F)F)SCc1nccc(c1OC)Cl
Canonical SMILES:
COc1c(nccc1Cl)CSc1nc2c([nH]1)ccc(c2)OC(F)F
InChI:
InChI=1S/C15H12ClF2N3O2S/c1-22-13-9(16)4-5-19-12(13)7-24-15-20-10-3-2-8(23-14(17)18)6-11(10)21-15/h2-6,14H,7H2,1H3,(H,20,21)
InChIKey:
SEHIARBDRGKABK-UHFFFAOYSA-N

Cite this record

CBID:798600 http://www.chembase.cn/molecule-798600.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{[(4-chloro-3-methoxypyridin-2-yl)methyl]sulfanyl}-5-(difluoromethoxy)-1H-1,3-benzodiazole
IUPAC Traditional name
2-{[(4-chloro-3-methoxypyridin-2-yl)methyl]sulfanyl}-5-(difluoromethoxy)-1H-1,3-benzodiazole
Synonyms
5-(difluoromethoxy)-2(((4-chloro-3-methoxy-2-pyridinyl)methyl)-thio)-1h-benzimidazole
CAS Number
368890-20-4

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O11680 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O11680 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.611477  H Acceptors
H Donor LogD (pH = 5.5) 4.027786 
LogD (pH = 7.4) 4.0636563  Log P 4.06437 
Molar Refractivity 87.0219 cm3 Polarizability 34.67663 Å3
Polar Surface Area 60.03 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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