5-Desthiolyl-5-thioxo Cefoperazone
PubChem CID
71315826
Structure
Molecular Formula
Synonyms
- 5-Desthiolyl-5-thioxo Cefoperazone
- 711598-76-4
- WN35C7MDY7
- (6R,7R)-7-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[(4-methyl-5-sulfanylidenetetrazol-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
- (6R,7R)-3-((4,5-Dihydro-4-methyl-5-thioxo-1H-tetrazol-1-yl)methyl)-7-(((2R)-2-(((4-ethyl-2,3-dioxo-1-piperazinyl)carbonyl)amino)-2-(4-hydroxyphenyl)acetyl)amino)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid
Molecular Weight
645.7 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2013-05-17
- Modify:2025-01-11
Chemical Structure Depiction
(6R,7R)-7-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[(4-methyl-5-sulfanylidenetetrazol-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)
InChI=1S/C25H27N9O8S2/c1-3-31-8-9-32(21(39)20(31)38)24(42)27-15(12-4-6-14(35)7-5-12)18(36)26-16-19(37)34-17(23(40)41)13(11-44-22(16)34)10-33-25(43)30(2)28-29-33/h4-7,15-16,22,35H,3,8-11H2,1-2H3,(H,26,36)(H,27,42)(H,40,41)/t15-,16-,22-/m1/s1
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
LGKWYRNERXMLTN-XCGNWRKASA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
CCN1CCN(C(=O)C1=O)C(=O)N[C@H](C2=CC=C(C=C2)O)C(=O)N[C@H]3[C@@H]4N(C3=O)C(=C(CS4)CN5C(=S)N(N=N5)C)C(=O)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C25H27N9O8S2
Computed by PubChem 2.1 (PubChem release 2021.05.07)
711598-76-4
- 5-Desthiolyl-5-thioxo Cefoperazone
- 711598-76-4
- WN35C7MDY7
- (6R,7R)-7-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[(4-methyl-5-sulfanylidenetetrazol-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
- (6R,7R)-3-((4,5-Dihydro-4-methyl-5-thioxo-1H-tetrazol-1-yl)methyl)-7-(((2R)-2-(((4-ethyl-2,3-dioxo-1-piperazinyl)carbonyl)amino)-2-(4-hydroxyphenyl)acetyl)amino)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid
- 5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 3-((4,5-dihydro-4-methyl-5-thioxo-1H-tetrazol-1-yl)methyl)-7-(((2R)-2-(((4-ethyl-2,3-dioxo-1-piperazinyl)carbonyl)amino)-2-(4-hydroxyphenyl)acetyl)amino)-8-oxo-, (6R,7R)-
- UNII-WN35C7MDY7
- DTXSID30747577
- Cefoperazone sodium impurity B [EP]
- CEFOPERAZONE SODIUM IMPURITY B [EP IMPURITY]
- (6R,7R)-7-{[(2R)-2-[(4-Ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino}-3-[(4-methyl-5-sulfanylidene-4,5-dihydro-1H-tetrazol-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
645.7 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3
Property Value
-0.3
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
12
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
8
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
645.14240120 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
645.14240120 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
265 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
44
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1350
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
3
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2019.01.04)
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Same Connectivity Count
Same Parent, Connectivity Count
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
- ChemIDplus5-Desthiolyl-5-thioxo cefoperazonehttps://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0711598764ChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- EPA DSSTox(6R,7R)-7-{[(2R)-2-[(4-Ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino}-3-[(4-methyl-5-sulfanylidene-4,5-dihydro-1H-tetrazol-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acidhttps://comptox.epa.gov/dashboard/DTXSID30747577
- FDA Global Substance Registration System (GSRS)LICENSEUnless otherwise noted, the contents of the FDA website (www.fda.gov), both text and graphics, are not copyrighted. They are in the public domain and may be republished, reprinted and otherwise used freely by anyone without the need to obtain permission from FDA. Credit to the U.S. Food and Drug Administration as the source is appreciated but not required.https://www.fda.gov/about-fda/about-website/website-policies#linking5-DESTHIOLYL-5-THIOXO CEFOPERAZONEhttps://gsrs.ncats.nih.gov/ginas/app/beta/substances/WN35C7MDY7
- Wikidata(6R,7R)-7-{[(2R)-2-[(4-Ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino}-3-[(4-methyl-5-sulfanylidene-4,5-dihydro-1H-tetrazol-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acidhttps://www.wikidata.org/wiki/Q82696541
- PubChem
CONTENTS