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80756-85-0 molecular structure
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4-[2-(1,3-benzothiazol-2-ylsulfanyl)-1-(methoxyimino)-2-oxoethyl]-1,3-thiazol-2-amine

ChemBase ID: 137698
Molecular Formular: C13H10N4O2S3
Molecular Mass: 350.4391
Monoisotopic Mass: 349.99658858
SMILES and InChIs

SMILES:
CO/N=C(/c1csc(n1)N)\C(=O)Sc1nc2ccccc2s1
Canonical SMILES:
CO/N=C(/c1csc(n1)N)\C(=O)Sc1nc2c(s1)cccc2
InChI:
InChI=1S/C13H10N4O2S3/c1-19-17-10(8-6-20-12(14)15-8)11(18)22-13-16-7-4-2-3-5-9(7)21-13/h2-6H,1H3,(H2,14,15)
InChIKey:
COFDRZLHVALCDU-UHFFFAOYSA-N

Cite this record

CBID:137698 http://www.chembase.cn/molecule-137698.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[2-(1,3-benzothiazol-2-ylsulfanyl)-1-(methoxyimino)-2-oxoethyl]-1,3-thiazol-2-amine
4-[(1Z)-2-(1,3-benzothiazol-2-ylsulfanyl)-1-(methoxyimino)-2-oxoethyl]-1,3-thiazol-2-amine
IUPAC Traditional name
4-[2-(1,3-benzothiazol-2-ylsulfanyl)-1-(methoxyimino)-2-oxoethyl]-1,3-thiazol-2-amine
4-[(1Z)-2-(1,3-benzothiazol-2-ylsulfanyl)-1-(methoxyimino)-2-oxoethyl]-1,3-thiazol-2-amine
Synonyms
S-2-Benzothiazolyl-2-amino-α-(methoxyimino)-4-thiazolethiolacetate
(αZ)-2-Amino-α-(methoxyimino)-4-thiazoleethanethioic Acid S-2-Benzothiazolyl Ester
(Z)-2-Amino-α-(methoxyimino)-4-thiazoleethanethioic Acid S-2-Benzothiazolyl Ester
(Z)-2-[Methoxyimino]-2-(2-aminothiazol-4-yl)acetic Acid S-2-Benzothiazole Ester
S-(Benzothiazol-2-yl) (Z)-(2-Aminothiazol-4-yl)(methoxyimino)thioacetate
S-2-Benzothiazolyl-2-amino-α-(methoxyimino)-4-thiazolethiolacetate
AE-活性酯
CAS Number
80756-85-0
EC Number
279-540-6
MDL Number
MFCD00129148
PubChem SID
162231960
24862004
PubChem CID
5702580

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5702580 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.336939  H Acceptors
H Donor LogD (pH = 5.5) 4.1089473 
LogD (pH = 7.4) 4.114046  Log P 4.1141114 
Molar Refractivity 87.1038 cm3 Polarizability 34.296062 Å3
Polar Surface Area 90.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Methanol expand Show data source
Apperance
Pale Yellow Solid expand Show data source
Melting Point
125-127°C expand Show data source
128-130 °C(lit.) expand Show data source
Storage Condition
Refrigerator, Under Inert Atmosphere expand Show data source
RTECS
XJ4664500 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
2 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37/39 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C13H10N4O2S3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 360856 external link
Packaging
25 g in glass bottle
Toronto Research Chemicals - B206760 external link
Reagent used in the synthesis of Cefotaxime and related derivatives, such as: Ceftriaxone (C245000).

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Heinze-Krauss, I., et al.: J. Med. Chem., 39, 1864 (1996)
  • • Bharathi, C., et al.: J. Pharm. Biomed. Anal., 43, 733 (1996)
  • • Gupta, V., et al.: Anal. Bioanal. Chem., 390, 2171 (1996)
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PATENTS

PATENTS

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INTERNET

INTERNET

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