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162103790 molecular structure
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5-(4-methoxyphenyl)-5H-[1,3]thiazolo[4,3-b][1,3,4]thiadiazol-2-amine

ChemBase ID: 71902
Molecular Formular: C11H11N3OS2
Molecular Mass: 265.35454
Monoisotopic Mass: 265.03435399
SMILES and InChIs

SMILES:
s1c(nn2c1=CSC2c1ccc(cc1)OC)N
Canonical SMILES:
COc1ccc(cc1)C1SC=c2n1nc(s2)N
InChI:
InChI=1S/C11H11N3OS2/c1-15-8-4-2-7(3-5-8)10-14-9(6-16-10)17-11(12)13-14/h2-6,10H,1H3,(H2,12,13)
InChIKey:
CELIETNKTMTZEP-UHFFFAOYSA-N

Cite this record

CBID:71902 http://www.chembase.cn/molecule-71902.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(4-methoxyphenyl)-5H-[1,3]thiazolo[4,3-b][1,3,4]thiadiazol-2-amine
IUPAC Traditional name
5-(4-methoxyphenyl)-5H-[1,3]thiazolo[4,3-b][1,3,4]thiadiazol-2-amine
Synonyms
5-(4-Methoxyphenyl)[1,3]thiazolo-[4,3-b][1,3,4]thiadiazol-2-amine
5-(4-methoxyphenyl)-5H-thiazolo[4,3-b][1,3,4]thiadiazol-2-amine
PubChem SID
162103790
PubChem CID
3934792

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3934792 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.9057338  LogD (pH = 7.4) 2.3006396 
Log P 2.3089771  Molar Refractivity 81.4493 cm3
Polarizability 27.68634 Å3 Polar Surface Area 50.85 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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