Cefozopran

C₁₉H₁₇N₉O₅S₂CAS 113359-04-9515.52 g/mol

Open in Covalent MOL file

Alkene Amide Carboxylic acid Lactam Oxime Primary amine Sulfide

Properties

Molecular formula: C₁₉H₁₇N₉O₅S₂
Molar mass: 515.52 g/mol
Exact mass: 515.0794 Da
logP: -2.49Crippen estimate
Polar surface area: 184.1 Å²
H-bond donors / acceptors: 2 / 12
Rotatable bonds: 7
Stereocentres: R, Rin SMILES atom order
Double bonds: ZE/Z, in SMILES order

Hazards

Danger

H317 May cause an allergic skin reaction100% of notifiers
H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled100% of notifiers

Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P233, P260, P261, P271, P272, P280, P284, P302+P352, P304+P340, P321, P333+P317, P342+P316, P362+P364, P403, P501

Identifiers

CAS number

113359-04-9

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-]

InChIKey

QDUIJCOKQCCXQY-WHJQOFBOSA-N

InChI

InChI=1S/C19H17N9O5S2/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)/b24-11-/t12-,17-/m1/s1

Characterization data

Calculated from the structure, in the form journals print them.

[M + H]+

[M + H]+ Calcd for C19H18N9O5S2 516.0867

[M + Na]+

[M + Na]+ Calcd for C19H17N9NaO5S2 538.0686

[M − H]−

[M − H]− Calcd for C19H16N9O5S2 514.0721

Elemental analysis

Anal. Calcd for C19H17N9O5S2: C, 44.27; H, 3.32; N, 24.45; S, 12.44.

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

5 names

Imidazo[1,2-b]pyridazinium, 1-[[(6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(methoxyimino)acetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]-, inner salt
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]-, inner salt, [6R-[6α,7β(Z)]]-
Imidazo[1,2-b]pyridazinium, 1-[[(6R,7R)-7-[[(2Z)-(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]-, inner salt
1,2,4-Thiadiazole, imidazo[1,2-b]pyridazinium deriv.
SCE 2787

Work with Cefozopran

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Cefozopran monohydrochloride113981-44-5Salt

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Tanimoto similarity of circular fingerprints over the whole catalogue.

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Elsewhere

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