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74228-11-8 molecular structure
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(6R,7S)-7-methoxy-7-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]acetamido}-3-{[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

ChemBase ID: 165537
Molecular Formular: C15H18N10O5S3
Molecular Mass: 514.56242
Monoisotopic Mass: 514.06237673
SMILES and InChIs

SMILES:
S1[C@H]2N(C(=C(C1)CSc1nnnn1C)C(=O)O)C(=O)[C@]2(NC(=O)CSc1nnnn1C)OC
Canonical SMILES:
CO[C@@]1(NC(=O)CSc2nnnn2C)C(=O)N2[C@@H]1SCC(=C2C(=O)O)CSc1nnnn1C
InChI:
InChI=1S/C15H18N10O5S3/c1-23-13(17-19-21-23)32-5-7-4-31-12-15(30-3,11(29)25(12)9(7)10(27)28)16-8(26)6-33-14-18-20-22-24(14)2/h12H,4-6H2,1-3H3,(H,16,26)(H,27,28)/t12-,15+/m1/s1
InChIKey:
KQMPASGWEJSRBK-DOMZBBRYSA-N

Cite this record

CBID:165537 http://www.chembase.cn/molecule-165537.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(6R,7S)-7-methoxy-7-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]acetamido}-3-{[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
IUPAC Traditional name
(6R,7S)-7-methoxy-7-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]acetamido}-3-{[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Synonyms
(6R-cis)-7-Methoxy-7-[[[(1-methyl-1H-tetrazol-5-yl)thio]acetyl]amino]-3-[[(1-methyl-1H-tetrazol-5-yl)thio]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic Acid
S-Decyanomethyl-S-(1-methyl-1H-tetrazol-5-yl) Cefmetazole
CAS Number
74228-11-8
PubChem SID
162259670
PubChem CID
71315254

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D226900 external link Add to cart
PubChem 71315254 external link
Data Source Data ID Price
TRC
D226900 external link Add to cart Please log in.
Data Source Data ID
PubChem 71315254 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.258575  H Acceptors 11 
H Donor LogD (pH = 5.5) -2.653396 
LogD (pH = 7.4) -3.8661752  Log P -0.4312901 
Molar Refractivity 146.2343 cm3 Polarizability 45.430523 Å3
Polar Surface Area 183.14 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

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 - D226900 external link
Cefmetazole derivative as bactericide cephalosporin.

REFERENCES

REFERENCES

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PATENTS

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