Cefazolin deacylated

C₁₁H₁₂N₄O₃S₃CAS 30246-33-4344.42 g/mol

Open in Covalent MOL file

Alkene Amide Carboxylic acid Lactam Primary amine Sulfide

Properties

Molecular formula: C₁₁H₁₂N₄O₃S₃
Molar mass: 344.42 g/mol
Exact mass: 344.0072 Da
logP: 0.52Crippen estimate
Polar surface area: 109.4 Å²
H-bond donors / acceptors: 2 / 8
Rotatable bonds: 4
Stereocentres: R, Rin SMILES atom order

Hazards

Danger

H302 Harmful if swallowed84.6% of notifiers
H315 Causes skin irritation84.6% of notifiers
H317 May cause an allergic skin reaction15.4% of notifiers
H319 Causes serious eye irritation84.6% of notifiers
H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled15.4% of notifiers
H335 May cause respiratory irritation84.6% of notifiers

Aggregated from 13 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P233, P260, P261, P264, P264+P265, P270, P271, P272, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, P501

Identifiers

CAS number

30246-33-4

SMILES

Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](N)[C@H]3SC2)s1

InChIKey

HJSGHKMSDOLGJJ-HZGVNTEJSA-N

InChI

InChI=1S/C11H12N4O3S3/c1-4-13-14-11(21-4)20-3-5-2-19-9-6(12)8(16)15(9)7(5)10(17)18/h6,9H,2-3,12H2,1H3,(H,17,18)/t6-,9-/m1/s1

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

Names and synonyms

9 names

(6R,7R)-7-Amino-3-[[(5-methyl-1,3,4-thiadiazol-2-yl)thio]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-amino-3-[[(5-methyl-1,3,4-thiadiazol-2-yl)thio]methyl]-8-oxo-, (6R,7R)-
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-amino-3-[[(5-methyl-1,3,4-thiadiazol-2-yl)thio]methyl]-8-oxo-
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-amino-3-[[(5-methyl-1,3,4-thiadiazol-2-yl)thio]methyl]-8-oxo-, (6R-trans)-
7-Amino-3-[(5-methyl-1,3,4-thiadiazol-2-ylthio)methyl]-3-cephem-4-carboxylic acid
7-Amino-3-[(2-methyl-1,3,4-thiadiazol-5-ylthio)methyl]-3-cephem-4-carboxylic acid
7-Amino-3-(5-methyl-1,3,4-thiadiazol-2-ylthiomethyl)-δ-3-cephem-4-carboxylic acid
(6R-Trans)-7-Amino-3-[[(5-methyl-1,3,4-thiadiazol-2-yl)thio]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
7-ZACA

Work with Cefazolin deacylated

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

(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 acid24209-38-962 % similar Cefazolin25953-19-959 % similar Cefazedone56187-47-458 % 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 acid37539-03-057 % similar (6R-Trans)-7-Amino-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid15690-38-756 % similar (6R,7R)-7-Amino-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid24701-69-755 % similar 7-ACA957-68-652 % similar 7-Aminodeacetoxycephalosporanic acid22252-43-352 % similar

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

Elsewhere

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