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162254640 molecular structure
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(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(N-hydroxyimino)-N-({5-methyl-7-oxo-1H,2H,4H,5H,7H-furo[3,4-d][1,3]thiazin-2-yl}methyl)acetamide

ChemBase ID: 160505
Molecular Formular: C13H15N5O4S2
Molecular Mass: 369.4193
Monoisotopic Mass: 369.05654599
SMILES and InChIs

SMILES:
C1(NC2=C(CS1)C(OC2=O)C)CNC(=O)/C(=N\O)/c1csc(n1)N
Canonical SMILES:
O/N=C(/c1csc(n1)N)\C(=O)NCC1SCC2=C(N1)C(=O)OC2C
InChI:
InChI=1S/C13H15N5O4S2/c1-5-6-3-23-8(17-9(6)12(20)22-5)2-15-11(19)10(18-21)7-4-24-13(14)16-7/h4-5,8,17,21H,2-3H2,1H3,(H2,14,16)(H,15,19)/b18-10-
InChIKey:
PPVBFUWHFJBAJX-ZDLGFXPLSA-N

Cite this record

CBID:160505 http://www.chembase.cn/molecule-160505.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)-N-({5-methyl-7-oxo-1H,2H,4H,5H,7H-furo[3,4-d][1,3]thiazin-2-yl}methyl)acetamide
IUPAC Traditional name
(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(N-hydroxyimino)-N-({5-methyl-7-oxo-1H,2H,4H,5H-furo[3,4-d][1,3]thiazin-2-yl}methyl)acetamide
Synonyms
[2RS-[2α(Z),5α]]-2-Amino-α-(hydroxyimino)-N-[(1,2,5,7-tetrahydro-5-methyl-7-oxo-4H-furo[3,4-d][1,3]thiazin-2-yl)methyl]-4-thiazoleacetamide
(Z)-2-(2-Aminothiazol-4-yl)-2-(hydroxyimino)-N-{[(2RS,5RS)-5-methyl-7-oxo-2,4,5,7-tetrahydro-1H-furo[3,4-d][1,3]thiazin-2-yl]methyl}acetamide(Mixture of 2 Diastereomers)Discontinued
PubChem SID
162254640
PubChem CID
71313361

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A630390 external link Add to cart
PubChem 71313361 external link
Data Source Data ID Price
TRC
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Data Source Data ID
PubChem 71313361 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.8853618  H Acceptors
H Donor LogD (pH = 5.5) -1.1562575 
LogD (pH = 7.4) -1.4528545  Log P 0.24235834 
Molar Refractivity 89.649 cm3 Polarizability 33.78055 Å3
Polar Surface Area 138.93 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A630390 external link
Cefdinir (C242670) impurity.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Inamoto, Y., et al.: J. Antibiot., 41, 828 (1988)
  • • Ternansky, R., et al.: J. Antibiot., 46, 1897 (1988)
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PATENTS

PATENTS

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INTERNET

INTERNET

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