(6R,7R)-7-[[(2Z)-2-(2-Amino-4-thiazolyl)-4-carboxy-1-oxo-2-buten-1-yl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid hydrate (1:2)

C₁₅H₁₈N₄O₈S₂CAS 118081-34-8446.45 g/mol

Open in Covalent MOL file

Alcohol Amide Carboxylic Acid Sulfide

Properties

Molecular formula: C₁₅H₁₈N₄O₈S₂
Molar mass: 446.45 g/mol
Exact mass: 446.0566 Da
logP: -1.03Crippen estimate
Polar surface area: 230.1 Å²
H-bond donors / acceptors: 5 / 7
Rotatable bonds: 6

Identifiers

CAS number

118081-34-8

SMILES

N=c1[nH]c(/C(=C/CC(=O)O)C(O)=N[C@@H]2C(=O)N3C(C(=O)O)=CCS[C@H]23)cs1.O.O

InChIKey

SSWTVBYDDFPFAF-DKOGRLLHSA-N

InChI

InChI=1S/C15H14N4O6S2.2H2O/c16-15-17-7(5-27-15)6(1-2-9(20)21)11(22)18-10-12(23)19-8(14(24)25)3-4-26-13(10)19;;/h1,3,5,10,13H,2,4H2,(H2,16,17)(H,18,22)(H,20,21)(H,24,25);2*1H2/b6-1-;;/t10-,13-;;/m1../s1

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

Names and synonyms

2 names

5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2Z)-2-(2-amino-4-thiazolyl)-4-carboxy-1-oxo-2-buten-1-yl]amino]-8-oxo-, hydrate (1:2), (6R,7R)-
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[2-(2-amino-4-thiazolyl)-4-carboxy-1-oxo-2-butenyl]amino]-8-oxo-, dihydrate, [6R-[6α,7β(Z)]]-

Work with (6R,7R)-7-[[(2Z)-2-(2-Amino-4-thiazolyl)-4-carboxy-1-oxo-2-buten-1-yl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid hydrate (1:2)

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

Elsewhere

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