Cefazedone

C₁₈H₁₅Cl₂N₅O₅S₃CAS 56187-47-4548.43 g/mol

Open in Covalent MOL file

Alkene Amide Aryl halide Carboxylic acid Lactam Sulfide

Properties

Molecular formula: C₁₈H₁₅Cl₂N₅O₅S₃
Molar mass: 548.43 g/mol
Exact mass: 546.9612 Da
logP: 2.69Crippen estimate
Polar surface area: 138.0 Å²
H-bond donors / acceptors: 2 / 9
Rotatable bonds: 7
Stereocentres: R, Rin SMILES atom order

Hazards

Danger

H302 Harmful if swallowed100% of notifiers
H361 Suspected of damaging fertility or the unborn child100% of notifiers
H372 Causes damage to organs through prolonged or repeated exposure100% of notifiers
H412 Harmful to aquatic life with long lasting effects100% of notifiers

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

Precautionary statements

P203, P260, P264, P270, P273, P280, P301+P317, P318, P319, P330, P405, P501

Identifiers

CAS number

56187-47-4

SMILES

Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](N=C(O)Cn4cc(Cl)c(=O)c(Cl)c4)[C@H]3SC2)s1

InChIKey

VTLCNEGVSVJLDN-MLGOLLRUSA-N

InChI

InChI=1S/C18H15Cl2N5O5S3/c1-7-22-23-18(33-7)32-6-8-5-31-16-12(15(28)25(16)13(8)17(29)30)21-11(26)4-24-2-9(19)14(27)10(20)3-24/h2-3,12,16H,4-6H2,1H3,(H,21,26)(H,29,30)/t12-,16-/m1/s1

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Names and synonyms

5 names

5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[2-(3,5-dichloro-4-oxo-1(4H)-pyridinyl)acetyl]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-[[(3,5-dichloro-4-oxo-1(4H)-pyridinyl)acetyl]amino]-3-[[(5-methyl-1,3,4-thiadiazol-2-yl)thio]methyl]-8-oxo-, (6R-trans)-
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(3,5-dichloro-4-oxo-1(4H)-pyridinyl)acetyl]amino]-3-[[(5-methyl-1,3,4-thiadiazol-2-yl)thio]methyl]-8-oxo-, (6R,7R)-
(6R,7R)-7-[[2-(3,5-Dichloro-4-oxo-1(4H)-pyridinyl)acetyl]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
Refosporen

Work with Cefazedone

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

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Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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