chempirical

Cefathiamidine

C19H28N4O6S2CAS 33075-00-2472.58 g/mol

Open in Covalent MOL file
OOOHONONHOSNHNS
AlkeneAmideCarboxylic acidEsterLactamSulfide

Properties

Molecular formula
C19H28N4O6S2
Molar mass
472.58 g/mol
Exact mass
472.1450 Da
logP
1.62Crippen estimate
Polar surface area
140.9 Ų
H-bond donors / acceptors
3 / 8
Rotatable bonds
8
Stereocentres
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
33075-00-2
SMILES
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)CSC(=NC(C)C)NC(C)C)[C@H]2SC1
InChIKey
JYXACOFERDBGGQ-RHSMWYFYSA-N
InChI
InChI=1S/C19H28N4O6S2/c1-9(2)20-19(21-10(3)4)31-8-13(25)22-14-16(26)23-15(18(27)28)12(6-29-11(5)24)7-30-17(14)23/h9-10,14,17H,6-8H2,1-5H3,(H,20,21)(H,22,25)(H,27,28)/t14-,17-/m1/s1

Weigh it out

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

Names and synonyms

5 names
  • 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-[(acetyloxy)methyl]-7-[[2-[[[(1-methylethyl)amino][(1-methylethyl)imino]methyl]thio]acetyl]amino]-8-oxo-, (6R,7R)-
  • 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-[(acetyloxy)methyl]-7-[[[[[(1-methylethyl)amino][(1-methylethyl)imino]methyl]thio]acetyl]amino]-8-oxo-, (6R-trans)-
  • 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[2-[(N,N′-diisopropylamidino)thio]acetamido]-3-(hydroxymethyl)-8-oxo-, acetate (ester)
  • 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-[(acetyloxy)methyl]-7-[[[[[(1-methylethyl)amino][(1-methylethyl)imino]methyl]thio]acetyl]amino]-8-oxo-, (6R,7R)-
  • (6R,7R)-3-[(Acetyloxy)methyl]-7-[[2-[[[(1-methylethyl)amino][(1-methylethyl)imino]methyl]thio]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Work with Cefathiamidine

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

Cephalothin153-61-758 % similar Cephapirin benzathine97468-37-654 % similar 7-ACA957-68-654 % similar Cefotaxime63527-52-647 % similar Cefuroxime55268-75-239 % similar (6R,7R)-7-Amino-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid24701-69-739 % similar Cefpodoxime80210-62-437 % similar Cephapirin sodium24356-60-337 % similar

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

Elsewhere

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