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MFCD00104362 molecular structure
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2-({[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]methyl}sulfanyl)-5-(methylsulfanyl)-1,3,4-thiadiazole

ChemBase ID: 86522
Molecular Formular: C13H9ClN4O2S4
Molecular Mass: 416.94916
Monoisotopic Mass: 415.92968723
SMILES and InChIs

SMILES:
[N+](=O)(c1cc(ccc1Cl)c1csc(n1)CSc1nnc(s1)SC)[O-]
Canonical SMILES:
CSc1nnc(s1)SCc1scc(n1)c1ccc(c(c1)[N+](=O)[O-])Cl
InChI:
InChI=1S/C13H9ClN4O2S4/c1-21-12-16-17-13(24-12)23-6-11-15-9(5-22-11)7-2-3-8(14)10(4-7)18(19)20/h2-5H,6H2,1H3
InChIKey:
DCPXIODOKGLPIE-UHFFFAOYSA-N

Cite this record

CBID:86522 http://www.chembase.cn/molecule-86522.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-({[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]methyl}sulfanyl)-5-(methylsulfanyl)-1,3,4-thiadiazole
IUPAC Traditional name
2-({[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]methyl}sulfanyl)-5-(methylsulfanyl)-1,3,4-thiadiazole
Synonyms
2-({[4-(4-chloro-3-nitrophenyl)-1,3-thiazol-2-yl]methyl}thio)-5-(methylthio)-1,3,4-thiadiazole
MDL Number
MFCD00104362
PubChem SID
162073638
PubChem CID
2799206

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR29652 external link Add to cart Please log in.
Data Source Data ID
PubChem 2799206 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.0954065  LogD (pH = 7.4) 5.095429 
Log P 5.0954294  Molar Refractivity 102.0429 cm3
Polarizability 39.280746 Å3 Polar Surface Area 84.49 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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