chempirical

Cefatrizine

C18H18N6O5S2CAS 51627-14-6462.50 g/mol

Open in Covalent MOL file
NH2ONHONOHOSNNNHSHO
AlkeneAmideCarboxylic acidLactamPhenolPrimary amineSulfide

Properties

Molecular formula
C18H18N6O5S2
Molar mass
462.50 g/mol
Exact mass
462.0780 Da
logP
0.88Crippen estimate
Polar surface area
178.0 Ų
H-bond donors / acceptors
5 / 9
Rotatable bonds
7
Stereocentres
R, R, Rin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
51627-14-6
SMILES
N[C@@H](C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3cnn[nH]3)CS[C@H]12)c1ccc(O)cc1
InChIKey
UOCJDOLVGGIYIQ-PBFPGSCMSA-N
InChI
InChI=1S/C18H18N6O5S2/c19-12(8-1-3-10(25)4-2-8)15(26)21-13-16(27)24-14(18(28)29)9(7-31-17(13)24)6-30-11-5-20-23-22-11/h1-5,12-13,17,25H,6-7,19H2,(H,21,26)(H,28,29)(H,20,22,23)/t12-,13-,17-/m1/s1

Weigh it out

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

Names and synonyms

14 names · show all
  • 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-[(1H-1,2,3-triazol-5-ylthio)methyl]-, (6R,7R)-
  • 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[amino(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-[(1H-1,2,3-triazol-4-ylthio)methyl]-, [6R-[6α,7β(R*)]]-
  • 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2R)-amino(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-[(1H-1,2,3-triazol-4-ylthio)methyl]-, (6R,7R)-
  • 1H-1,2,3-Triazole, 5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid deriv.
  • (6R,7R)-7-[[(2R)-2-Amino-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-[(1H-1,2,3-triazol-5-ylthio)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • BL-S 640
  • SKF 60771
  • Antibiotic BL-S 640
  • S 640P
  • Cephatrizin
  • 7-[D-α-Amino-α-(4-hydroxyphenyl)acetamido]-3-(1,2,3-triazol-5-ylthiomethyl)-3-cephem-4-carboxylic acid
  • Cephatrizine
  • Cepticol
  • Cefaperos

Work with Cefatrizine

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

Similar compounds

Cefadroxil50370-12-266 % similar (6R,7R)-7-Amino-8-oxo-3-[(1H-1,2,3-triazol-4-ylthio)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid37539-03-064 % similar Cefadroxil monohydrate66592-87-863 % similar Cefprozil92665-29-762 % similar Cephalexin15686-71-255 % similar Cefaclor53994-73-355 % similar Cephalexin monohydrate23325-78-253 % similar Cefaclor monohydrate70356-03-553 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Cefamandole34444-01-4

Elsewhere

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