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103028-60-0 molecular structure
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5-phenyl-1,3,4-thiadiazole-2-carboxylic acid

ChemBase ID: 801668
Molecular Formular: C9H6N2O2S
Molecular Mass: 206.22114
Monoisotopic Mass: 206.01499844
SMILES and InChIs

SMILES:
s1c(nnc1c1ccccc1)C(=O)O
Canonical SMILES:
OC(=O)c1nnc(s1)c1ccccc1
InChI:
InChI=1S/C9H6N2O2S/c12-9(13)8-11-10-7(14-8)6-4-2-1-3-5-6/h1-5H,(H,12,13)
InChIKey:
RMXFDGJLTUBFID-UHFFFAOYSA-N

Cite this record

CBID:801668 http://www.chembase.cn/molecule-801668.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-phenyl-1,3,4-thiadiazole-2-carboxylic acid
IUPAC Traditional name
5-phenyl-1,3,4-thiadiazole-2-carboxylic acid
Synonyms
5-PHENYL-1,3,4-THIADIAZOLE-2-CARBOXYLIC ACID
CAS Number
103028-60-0

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O18035 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O18035 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.8316138  H Acceptors
H Donor LogD (pH = 5.5) -0.805229 
LogD (pH = 7.4) -1.6833063  Log P 1.80819 
Molar Refractivity 63.2242 cm3 Polarizability 19.92108 Å3
Polar Surface Area 63.08 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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INTERNET

INTERNET

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