Cefditoren pivoxil

C25H28N6O7S3CAS 117467-28-4620.71 g/mol

Open in Covalent MOL file
SNNONHONOSNH2NSOOOO
AcetalAlkeneAmideEsterLactamOximePrimary amineSulfide

Properties

Molecular formula
C25H28N6O7S3
Molar mass
620.71 g/mol
Exact mass
620.1182 Da
Melting point
127–129 °C
logP
2.30Crippen estimate
Polar surface area
175.4 Ų
H-bond donors / acceptors
2 / 14
Rotatable bonds
9
Stereocentres
R, Rin SMILES atom order
Double bonds
Z, ZE/Z, in SMILES order

Hazards

Danger
Health Hazard (GHS08)

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
117467-28-4
SMILES
CC1=C(SC=N1)/C=C\C2=C(N3[C@@H]([C@@H](C3=O)NC(=O)/C(=N\OC)/C4=CSC(=N4)N)SC2)C(=O)OCOC(=O)C(C)(C)C
InChIKey
AFZFFLVORLEPPO-UVYJNCLZSA-N
InChI
InChI=1S/C25H28N6O7S3/c1-12-15(41-10-27-12)7-6-13-8-39-21-17(29-19(32)16(30-36-5)14-9-40-24(26)28-14)20(33)31(21)18(13)22(34)37-11-38-23(35)25(2,3)4/h6-7,9-10,17,21H,8,11H2,1-5H3,(H2,26,28)(H,29,32)/b7-6-,30-16-/t17-,21-/m1/s1
Characterization data

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

[M + H]+
[M + H]+ Calcd for C25H29N6O7S3 621.1254
[M + Na]+
[M + Na]+ Calcd for C25H28N6NaO7S3 643.1074
[M − H]−
[M − H]− Calcd for C25H27N6O7S3 619.1109
Elemental analysis
Anal. Calcd for C25H28N6O7S3: C, 48.38; H, 4.55; N, 13.54; S, 15.50.

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Names and synonyms

13 names · show all
  • 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2Z)-2-(2-amino-4-thiazolyl)-2-(methoxyimino)acetyl]amino]-3-[(1Z)-2-(4-methyl-5-thiazolyl)ethenyl]-8-oxo-, (2,2-dimethyl-1-oxopropoxy)methyl ester, (6R,7R)-
  • 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2-amino-4-thiazolyl)(methoxyimino)acetyl]amino]-3-[2-(4-methyl-5-thiazolyl)ethenyl]-8-oxo-, (2,2-dimethyl-1-oxopropoxy)methyl ester, [6R-[3(Z),6α,7β(Z)]]-
  • 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2Z)-(2-amino-4-thiazolyl)(methoxyimino)acetyl]amino]-3-[(1Z)-2-(4-methyl-5-thiazolyl)ethenyl]-8-oxo-, (2,2-dimethyl-1-oxopropoxy)methyl ester, (6R,7R)-
  • ME 1207
  • Cefditoren pivoxyl
  • Meiact
  • Spectracef
  • CCRIS 7768
  • Cefditoren pivaloyloxymethyl ester
  • Cefditorin
  • Zostum-O
  • Cefditran
  • Ceftorin

Work with Cefditoren pivoxil

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.

2,2-Dimethylpropanoyloxymethyl (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(E)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate138514-32-6Diastereomer

Similar compounds

Cefetamet pivoxil65243-33-673 % similar Cefetamet pivoxil hydrochloride111696-23-270 % similar Cefteram pivoxil82547-81-767 % similar Cefcapene pivoxil105889-45-055 % similar Cefetamet65052-63-353 % similar Cefotaxime63527-52-653 % similar Cefotaxime sodium64485-93-453 % similar Cefpodoxime80210-62-452 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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