4-[2-((6R,7R)-7-Amino-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-ylsulfanyl)thiazole-4-yl]-1-methyl-pyridiniumchloride monohydrochloride

C₁₆H₁₆Cl₂N₄O₃S₃CAS 400827-64-7479.41 g/mol

Open in Covalent MOL file

Alkene Amide Carboxylic acid Lactam Primary amine Sulfide

Properties

Molecular formula: C₁₆H₁₆Cl₂N₄O₃S₃
Molar mass: 479.41 g/mol
Exact mass: 477.9762 Da
logP: 0.77Crippen estimate
Polar surface area: 103.2 Å²
H-bond donors / acceptors: 1 / 8
Rotatable bonds: 4
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

400827-64-7

SMILES

C[n+]1ccc(-c2csc(SC3=C(C(=O)[O-])N4C(=O)[C@@H](N)[C@H]4SC3)n2)cc1.Cl.Cl

InChIKey

SCEMEDZWEIWQPU-WGSPLUPMSA-N

InChI

InChI=1S/C16H14N4O3S3.2ClH/c1-19-4-2-8(3-5-19)9-6-25-16(18-9)26-10-7-24-14-11(17)13(21)20(14)12(10)15(22)23;;/h2-6,11,14H,7,17H2,1H3;2*1H/t11-,14-;;/m1../s1

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Names and synonyms

2 names

Pyridinium, 4-[2-[[(6R,7R)-7-amino-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]thio]-4-thiazolyl]-1-methyl-, chloride, hydrochloride (1:1:1)
Pyridinium, 4-[2-[[(6R,7R)-7-amino-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]thio]-4-thiazolyl]-1-methyl-, chloride, monohydrochloride

Work with 4-[2-((6R,7R)-7-Amino-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-ylsulfanyl)thiazole-4-yl]-1-methyl-pyridiniumchloride monohydrochloride

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

(R,R)-7-Amino-3-(1-methylpyrrolidinio)methyl-3-cephem-4-carboxylate hcl780810-20-043 % similar Pyridinium, 4-[2-[[(6R,7R)-2-carboxy-7-[[(2Z)-2-(ethoxyimino)-2-[5-(phosphonoamino)-1,2,4-thiadiazol-3-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]thio]-4-thiazolyl]-1-methyl-, acetate, hydrate (1:1:1)866021-48-940 % similar 7-Act131257-07-337 % similar p-Methoxybenzyl 7β-amino-3-(chloromethyl)-3-cephem-4-carboxylate hydrochloride113479-65-533 % similar Cefazolin deacylated30246-33-433 % similar 7-Aminodeacetoxycephalosporanic acid22252-43-332 % similar 7-Amino-3-methyl-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid26395-99-332 % similar Cefozopran monohydrochloride113981-44-532 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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