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162104066 molecular structure
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5-phenyl-5H-[1,3]thiazolo[4,3-b][1,3,4]thiadiazol-2-amine

ChemBase ID: 71901
Molecular Formular: C10H9N3S2
Molecular Mass: 235.32856
Monoisotopic Mass: 235.0237893
SMILES and InChIs

SMILES:
s1c(nn2c1=CSC2c1ccccc1)N
Canonical SMILES:
Nc1sc2=CSC(n2n1)c1ccccc1
InChI:
InChI=1S/C10H9N3S2/c11-10-12-13-8(15-10)6-14-9(13)7-4-2-1-3-5-7/h1-6,9H,(H2,11,12)
InChIKey:
KMFIBTJJVASSRH-UHFFFAOYSA-N

Cite this record

CBID:71901 http://www.chembase.cn/molecule-71901.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-phenyl-5H-[1,3]thiazolo[4,3-b][1,3,4]thiadiazol-2-amine
IUPAC Traditional name
5-phenyl-5H-[1,3]thiazolo[4,3-b][1,3,4]thiadiazol-2-amine
Synonyms
5-Phenyl[1,3]thiazolo[4,3-b]-[1,3,4]thiadiazol-2-amine
5-phenyl-5H-thiazolo[4,3-b][1,3,4]thiadiazol-2-amine
PubChem SID
162104066
PubChem CID
2841300

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2841300 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.063405  LogD (pH = 7.4) 2.4583108 
Log P 2.4666486  Molar Refractivity 74.9861 cm3
Polarizability 25.163107 Å3 Polar Surface Area 41.62 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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INTERNET

INTERNET

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