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5374-29-8 molecular structure
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2-[(5Z)-2,4-dioxo-1,3-thiazolidin-5-ylidene]acetic acid

ChemBase ID: 113452
Molecular Formular: C5H3NO4S
Molecular Mass: 173.14662
Monoisotopic Mass: 172.97827858
SMILES and InChIs

SMILES:
N1C(=O)S/C(=C\C(=O)O)/C1=O
Canonical SMILES:
O=C1NC(=O)/C(=C/C(=O)O)/S1
InChI:
InChI=1S/C5H3NO4S/c7-3(8)1-2-4(9)6-5(10)11-2/h1H,(H,7,8)(H,6,9,10)/b2-1-
InChIKey:
GZMAUGAAAMRIDY-UPHRSURJSA-N

Cite this record

CBID:113452 http://www.chembase.cn/molecule-113452.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(5Z)-2,4-dioxo-1,3-thiazolidin-5-ylidene]acetic acid
IUPAC Traditional name
[(5Z)-2,4-dioxo-1,3-thiazolidin-5-ylidene]acetic acid
Synonyms
(2Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)acetic acid
[2,4-Dioxo-thiazolidin-(5Z)-ylidene]-acetic acid
CAS Number
5374-29-8
MDL Number
MFCD01556830
PubChem SID
162097992
PubChem CID
1580508

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1580508 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.1176984  H Acceptors
H Donor LogD (pH = 5.5) -3.4775047 
LogD (pH = 7.4) -3.9623065  Log P -0.32704163 
Molar Refractivity 37.7681 cm3 Polarizability 14.130336 Å3
Polar Surface Area 83.47 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Partition Coefficient
0.23 expand Show data source
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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