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83244-82-0 molecular structure
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[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]formic acid

ChemBase ID: 37703
Molecular Formular: C6H7N3O3S
Molecular Mass: 201.20308
Monoisotopic Mass: 201.0208121
SMILES and InChIs

SMILES:
c1(sc(nn1)CC)NC(=O)C(=O)O
Canonical SMILES:
CCc1nnc(s1)NC(=O)C(=O)O
InChI:
InChI=1S/C6H7N3O3S/c1-2-3-8-9-6(13-3)7-4(10)5(11)12/h2H2,1H3,(H,11,12)(H,7,9,10)
InChIKey:
ZCAJRDVEXSLMCT-UHFFFAOYSA-N

Cite this record

CBID:37703 http://www.chembase.cn/molecule-37703.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]formic acid
IUPAC Traditional name
[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]formic acid
Synonyms
[(5-Ethyl-1,3,4-thiadiazol-2-yl)amino]-(oxo)acetic acid
[(5-ethyl-1,3,4-thiadiazol-2-yl)amino](oxo)acetic acid
CAS Number
83244-82-0
MDL Number
MFCD09864530
PubChem SID
161001010
PubChem CID
12814471

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 12814471 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.620155  H Acceptors
H Donor LogD (pH = 5.5) -2.92642 
LogD (pH = 7.4) -3.074016  Log P 0.29918298 
Molar Refractivity 46.588 cm3 Polarizability 16.56218 Å3
Polar Surface Area 92.18 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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