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423768-48-3 molecular structure
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3-methyl-5-(4-methyl-1,2,3-thiadiazol-5-yl)-1,2-oxazole-4-carbonyl chloride

ChemBase ID: 80720
Molecular Formular: C8H6ClN3O2S
Molecular Mass: 243.67014
Monoisotopic Mass: 242.98692513
SMILES and InChIs

SMILES:
o1c(c(C(=O)Cl)c(n1)C)c1c(nns1)C
Canonical SMILES:
Cc1nnsc1c1onc(c1C(=O)Cl)C
InChI:
InChI=1S/C8H6ClN3O2S/c1-3-5(8(9)13)6(14-11-3)7-4(2)10-12-15-7/h1-2H3
InChIKey:
DXNHDDQNUFULTA-UHFFFAOYSA-N

Cite this record

CBID:80720 http://www.chembase.cn/molecule-80720.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-methyl-5-(4-methyl-1,2,3-thiadiazol-5-yl)-1,2-oxazole-4-carbonyl chloride
IUPAC Traditional name
3-methyl-5-(4-methyl-1,2,3-thiadiazol-5-yl)-1,2-oxazole-4-carbonyl chloride
Synonyms
3-methyl-5-(4-methyl-1,2,3-thiadiazol-5-yl)-4-isoxazolecarbonyl chloride
CAS Number
423768-48-3
MDL Number
MFCD03407334
PubChem SID
162067840
PubChem CID
2776527

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2776527 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.94411355  LogD (pH = 7.4) 0.94411427 
Log P 0.9441143  Molar Refractivity 56.8935 cm3
Polarizability 21.664816 Å3 Polar Surface Area 68.88 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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