Ceforanide

C₂₀H₂₁N₇O₆S₂CAS 60925-61-3519.55 g/mol

Open in Covalent MOL file

Alkene Amide Carboxylic acid Lactam Primary amine Sulfide

Properties

Molecular formula: C₂₀H₂₁N₇O₆S₂
Molar mass: 519.55 g/mol
Exact mass: 519.0995 Da
Melting point: above 150 °C (decomposes)
logP: 0.13Crippen estimate
Polar surface area: 197.1 Å²
H-bond donors / acceptors: 4 / 10
Rotatable bonds: 10
Stereocentres: R, Rin SMILES atom 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

60925-61-3

SMILES

NCc1ccccc1CC(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3CC(=O)O)CS[C@H]12

InChIKey

SLAYUXIURFNXPG-CRAIPNDOSA-N

InChI

InChI=1S/C20H21N7O6S2/c21-6-11-4-2-1-3-10(11)5-13(28)22-15-17(31)27-16(19(32)33)12(8-34-18(15)27)9-35-20-23-24-25-26(20)7-14(29)30/h1-4,15,18H,5-9,21H2,(H,22,28)(H,29,30)(H,32,33)/t15-,18-/m1/s1

Weigh it out

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

Names and synonyms

6 names

5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[2-[2-(aminomethyl)phenyl]acetyl]amino]-3-[[[1-(carboxymethyl)-1H-tetrazol-5-yl]thio]methyl]-8-oxo-, (6R,7R)-
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[[2-(aminomethyl)phenyl]acetyl]amino]-3-[[[1-(carboxymethyl)-1H-tetrazol-5-yl]thio]methyl]-8-oxo-, (6R-trans)-
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[[2-(aminomethyl)phenyl]acetyl]amino]-3-[[[1-(carboxymethyl)-1H-tetrazol-5-yl]thio]methyl]-8-oxo-, (6R,7R)-
(6R,7R)-7-[[2-[2-(Aminomethyl)phenyl]acetyl]amino]-3-[[[1-(carboxymethyl)-1H-tetrazol-5-yl]thio]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Antibiotic BL-S 786
BL-S 786

Work with Ceforanide

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

Cefamandole34444-01-456 % similar Cefotiam61622-34-255 % similar Cefotiam hydrochloride66309-69-154 % similar Ceftezole26973-24-049 % similar (6R,7R)-7-Amino-3-(((1-methyl-1H-tetrazol-5-yl)thio)methyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid24209-38-948 % similar Cefazolin25953-19-948 % similar Cefazedone56187-47-444 % similar Cefmenoxime65085-01-043 % similar

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

Elsewhere

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