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80370-57-6 molecular structure
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(7R)-7-[2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-3-[(furan-2-carbonylsulfanyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

ChemBase ID: 157462
Molecular Formular: C19H17N5O7S3
Molecular Mass: 523.56258
Monoisotopic Mass: 523.02901091
SMILES and InChIs

SMILES:
CO/N=C(/c1csc(n1)N)\C(=O)N[C@H]1C2N(C1=O)C(=C(CS2)CSC(=O)c1ccco1)C(=O)O
Canonical SMILES:
CO/N=C(/c1csc(n1)N)\C(=O)N[C@@H]1C(=O)N2C1SCC(=C2C(=O)O)CSC(=O)c1ccco1
InChI:
InChI=1S/C19H17N5O7S3/c1-30-23-11(9-7-34-19(20)21-9)14(25)22-12-15(26)24-13(17(27)28)8(5-32-16(12)24)6-33-18(29)10-3-2-4-31-10/h2-4,7,12,16H,5-6H2,1H3,(H2,20,21)(H,22,25)(H,27,28)/t12-,16?/m1/s1
InChIKey:
ZBHXIWJRIFEVQY-ZGTOLYCTSA-N

Cite this record

CBID:157462 http://www.chembase.cn/molecule-157462.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(7R)-7-[2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-3-[(furan-2-carbonylsulfanyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
IUPAC Traditional name
(7R)-7-[2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetamido]-3-[(furan-2-carbonylsulfanyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Synonyms
3-[(2-Furylcarbonyl)thio]methyl]-7-[2-(2-amino-4-thiazolyl)-2-(methoxyiminoacetamido)-3-cephem-4-carboxylic acid
Ceftiofur
3-[(2-呋喃羰基)硫代]甲基]-7-[2-(2-氨基-4-噻唑基)-2-(甲氧基亚氨基乙酰胺基)-3-头孢烯-4-羧酸
头孢噻呋
CAS Number
80370-57-6
MDL Number
MFCD00864953
PubChem SID
24860757
162251599
PubChem CID
16212182

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
34001 external link Add to cart Please log in.
Data Source Data ID
PubChem 16212182 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.8336952  H Acceptors
H Donor LogD (pH = 5.5) -1.4857522 
LogD (pH = 7.4) -2.4443562  Log P -0.42835948 
Molar Refractivity 124.5146 cm3 Polarizability 47.04454 Å3
Polar Surface Area 177.42 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
German water hazard class
2 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source
Grade
VETRANAL™, analytical standard expand Show data source
Empirical Formula (Hill Notation)
C19H17N5O7S3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 34001 external link
Frequently Asked Questions
Live Chat and Frequently Asked Questions are available for this Product.
Legal Information
VETRANAL is a trademark of Sigma-Aldrich Co. LLC

REFERENCES

REFERENCES

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PATENTS

PATENTS

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