(2S,3S,5R)-3-[(Z)-2-(3-methoxy-1,2-oxazol-5-yl)ethenyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C13H14N2O7S — CID 10713791

IUPAC(2S,3S,5R)-3-[(Z)-2-(3-methoxy-1,2-oxazol-5-yl)ethenyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCOc1cc(/C=C\[C@@]2(C)[C@H](C(=O)O)N3C(=O)C[C@H]3S2(=O)=O)on1
InChIInChI=1S/C13H14N2O7S/c1-13(4-3-7-5-8(21-2)14-22-7)11(12(17)18)15-9(16)6-10(15)23(13,19)20/h3-5,10-11H,6H2,1-2H3,(H,17,18)/b4-3-/t10-,11+,13+/m1/s1
InChIKeyVKRBXGVLQJIFQW-RZDPLKRSSA-N
MW342.33 g/mol
LogP-0.10
Rot. Bonds4

About (2S,3S,5R)-3-[(Z)-2-(3-methoxy-1,2-oxazol-5-yl)ethenyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,3S,5R)-3-[(Z)-2-(3-methoxy-1,2-oxazol-5-yl)ethenyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 10713791) has the molecular formula C13H14N2O7S and a molecular weight of 342.33 g/mol. Its IUPAC name is (2S,3S,5R)-3-[(Z)-2-(3-methoxy-1,2-oxazol-5-yl)ethenyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,5R)-3-[(Z)-2-(3-methoxy-1,2-oxazol-5-yl)ethenyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID10713791
Molecular FormulaC13H14N2O7S
Molecular Weight342.33 g/mol
Exact Mass342.05
IUPAC Name(2S,3S,5R)-3-[(Z)-2-(3-methoxy-1,2-oxazol-5-yl)ethenyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCOc1cc(/C=C\[C@@]2(C)[C@H](C(=O)O)N3C(=O)C[C@H]3S2(=O)=O)on1
InChIInChI=1S/C13H14N2O7S/c1-13(4-3-7-5-8(21-2)14-22-7)11(12(17)18)15-9(16)6-10(15)23(13,19)20/h3-5,10-11H,6H2,1-2H3,(H,17,18)/b4-3-/t10-,11+,13+/m1/s1
InChIKeyVKRBXGVLQJIFQW-RZDPLKRSSA-N
XLogP-0.10
TPSA127.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.33
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S,3S,5R)-3-[(Z)-2-(3-methoxy-1,2-oxazol-5-yl)ethenyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

sodium (2S,3S,5R)-3-methyl-3-[(Z)-2-(1,2-oxazol-5-yl)ethenyl]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 23673329
sodium 5-[[(Z)-[(2S,3R,5R)-2-carboxy-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptan-3-yl]methylideneamino]oxymethyl]-1,2-oxazol-3-olate
CID 100957501
(2S,5R)-3-methyl-3-[2-(1-oxidoquinolin-1-ium-2-yl)ethenyl]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 57321362
(2S,3S,5R)-3-methyl-4,4,7-trioxo-3-[(E)-3-oxo-3-phenylmethoxyprop-1-enyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 22873171
(2S,3S,5R)-3-methyl-4,4,7-trioxo-3-(3-oxo-3-phenylmethoxyprop-1-enyl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 57083513
(2S,3R,5R)-3-methyl-3-[(Z)-1,2-oxazol-5-ylmethoxyiminomethyl]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 100957500
(2S,3R,5R)-3-methyl-4,4,7-trioxo-3-[[2-oxo-2-(2,3,6-trichloro-4,5-dihydroxyphenyl)ethyl]iminomethyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 158260716
(2S,3S)-3-[2-(4-methoxyphenoxy)-2-oxoethyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 90663392
(2S)-3-methyl-4,4,7-trioxo-3-(triazol-1-ylmethyl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 67172806
sodium (2S,3R,5R)-3-methyl-3-[(E)-1,2-oxazol-5-ylmethoxyiminomethyl]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 23692178
sodium (2S,3R,5R)-3-methyl-3-[(Z)-1,2-oxazol-5-ylmethoxyiminomethyl]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 100957499
(2S,3S,5R)-3-[dideuterio(triazol-1-yl)methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 121225281

Frequently Asked Questions

What is the IUPAC name of (2S,3S,5R)-3-[(Z)-2-(3-methoxy-1,2-oxazol-5-yl)ethenyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2S,3S,5R)-3-[(Z)-2-(3-methoxy-1,2-oxazol-5-yl)ethenyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 10713791) is (2S,3S,5R)-3-[(Z)-2-(3-methoxy-1,2-oxazol-5-yl)ethenyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,5R)-3-[(Z)-2-(3-methoxy-1,2-oxazol-5-yl)ethenyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2S,3S,5R)-3-[(Z)-2-(3-methoxy-1,2-oxazol-5-yl)ethenyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is COc1cc(/C=C\[C@@]2(C)[C@H](C(=O)O)N3C(=O)C[C@H]3S2(=O)=O)on1.
What is the InChIKey of (2S,3S,5R)-3-[(Z)-2-(3-methoxy-1,2-oxazol-5-yl)ethenyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is VKRBXGVLQJIFQW-RZDPLKRSSA-N. The full InChI is InChI=1S/C13H14N2O7S/c1-13(4-3-7-5-8(21-2)14-22-7)11(12(17)18)15-9(16)6-10(15)23(13,19)20/h3-5,10-11H,6H2,1-2H3,(H,17,18)/b4-3-/t10-,11+,13+/m1/s1.
What are the key properties of (2S,3S,5R)-3-[(Z)-2-(3-methoxy-1,2-oxazol-5-yl)ethenyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,3S,5R)-3-[(Z)-2-(3-methoxy-1,2-oxazol-5-yl)ethenyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 342.33 g/mol, XLogP of -0.10, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5R)-3-[(Z)-2-(3-methoxy-1,2-oxazol-5-yl)ethenyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 10713791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).