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Chemistry

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Also known as: Cefozopran hydrochloride, 113981-44-5, Cefozopran (hydrochloride), Cefozopran hcl, 060i5c0grc, Cefozopran monohydrochloride

Molecular Formula

C₁₉H₁₈ClN₉O₅S₂

Molecular Weight

552.0 g/mol

InChI Key

NTJHUKMPVIFDNY-XFDPNJHTSA-N

FDA UNII

060I5C0GRC

Cefozopran Hydrochloride is the hydrochloride salt form of cefozopran, a semi-synthetic, broad-spectrum, fourth-generation cephalosporin with antibacterial activity.

1 2D Structure

Cefozopran Hydrochloride

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-(imidazo[1,2-b]pyridazin-1-ium-1-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride

2.1.2 InChI

InChI=1S/C19H17N9O5S2.ClH/c1-33-24-11(14-23-19(20)35-25-14)15(29)22-12-16(30)28-13(18(31)32)9(8-34-17(12)28)7-26-5-6-27-10(26)3-2-4-21-27;/h2-6,12,17H,7-8H2,1H3,(H3-,20,22,23,25,29,31,32);1H/b24-11-;/t12-,17-;/m1./s1

2.1.3 InChI Key

NTJHUKMPVIFDNY-XFDPNJHTSA-N

2.1.4 Canonical SMILES

CON=C(C1=NSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)C[N+]4=C5C=CC=NN5C=C4)C(=O)[O-].Cl

2.1.5 Isomeric SMILES

CO/N=C(/C1=NSC(=N1)N)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)C[N+]4=C5C=CC=NN5C=C4)C(=O)[O-].Cl

2.2 Other Identifiers

2.2.1 UNII

060I5C0GRC

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Cefozopran Hydrochloride

2. 113981-44-5

3. Cefozopran (hydrochloride)

4. Cefozopran Hcl

5. 060i5c0grc

6. Cefozopran Monohydrochloride

7. Cefozopranhydrochloride

8. Unii-060i5c0grc

9. Sce-2787 Hydrochloride

10. Sce-2787.hcl

11. Schembl1229838

12. Schembl9286286

13. Hy-b0771a

14. (6r,7r)-7-[[(2z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-(imidazo[1,2-b]pyridazin-1-ium-1-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride

15. Mfcd00944908

16. Akos037648568

17. Ccg-270009

18. Cs-3504

19. Cefozopran Hydrochloride [mart.]

20. Cefozopran Hydrochloride [who-dd]

21. Bs-14644

22. A803043

23. (-)-1-(((6r,7r)-7-(2-(5-amino-1,2,4-thiadiazol-3-yl)glyoxylamido)-2-carboxy-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-en-3-yl)methyl)-1h-imidazo(1,2-b)pyridazin-4-ium Hydroxide Inner Salt, 7(sup 2)-(z)-(o-methyloxime), Hydrochloride

24. (6r,7r)-7-[[(2z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyimino-1-oxoethyl]amino]-3-(1-imidazo[1,2-b]pyridazin-4-iumylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate Hydrochloride

25. (6r,7r)-7-[[(2z)-2-(5-azanyl-1,2,4-thiadiazol-3-yl)-2-methoxyimino-ethanoyl]amino]-3-(imidazo[1,2-b]pyridazin-4-ium-1-ylmethyl)-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate Hydrochloride

26. Imidazo(1,2-b)pyridazinium, 1-((7-(((5-amino-1,2,4-thiadiazol-3-yl)(methoxyimino)acetyl)amino)-2-carboxy-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-en-3-yl)methyl)-, Chloride, (6r-(6alpha,7beta(z)))-

2.4 Create Date

2006-10-24

3 Chemical and Physical Properties

Molecular Formula	C₁₉H₁₈ClN₉O₅S₂
Molecular Weight	552.0 g/mol
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	6
Exact Mass	551.0560847 g/mol
Monoisotopic Mass	551.0560847 g/mol
Topological Polar Surface Area	238 Å²
Heavy Atom Count	36
Formal Charge	0
Complexity	960
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2