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66338-96-3 molecular structure
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(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(N-hydroxyimino)acetic acid

ChemBase ID: 289493
Molecular Formular: C5H5N3O3S
Molecular Mass: 187.1765
Monoisotopic Mass: 187.00516204
SMILES and InChIs

SMILES:
O=C(O)/C(=N\O)/c1csc(N)n1
Canonical SMILES:
O/N=C(/c1csc(n1)N)\C(=O)O
InChI:
InChI=1S/C5H5N3O3S/c6-5-7-2(1-12-5)3(8-11)4(9)10/h1,11H,(H2,6,7)(H,9,10)/b8-3-
InChIKey:
URGSBEYHHRKMJL-BAQGIRSFSA-N

Cite this record

CBID:289493 http://www.chembase.cn/molecule-289493.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(N-hydroxyimino)acetic acid
IUPAC Traditional name
(2Z)-(2-amino-1,3-thiazol-4-yl)(N-hydroxyimino)acetic acid
Synonyms
(Z)-2-(2-Aminothiazol-4-yl)-2-(hydroxyimino)acetic acid
CAS Number
66338-96-3
MDL Number
MFCD00062754
PubChem SID
180675024
PubChem CID
6399474

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD222545 Please log in.
Data Source Data ID
PubChem 6399474 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -0.71728826  H Acceptors
H Donor LogD (pH = 5.5) -2.3959672 
LogD (pH = 7.4) -3.115501  Log P -2.275584 
Molar Refractivity 41.0875 cm3 Polarizability 15.154506 Å3
Polar Surface Area 108.8 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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