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

C12H11N2NaO6S — CID 23673329

IUPACsodium (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
SMILESC[C@]1(/C=C\c2ccno2)[C@H](C(=O)[O-])N2C(=O)C[C@H]2S1(=O)=O.[Na+]
InChIInChI=1S/C12H12N2O6S.Na/c1-12(4-2-7-3-5-13-20-7)10(11(16)17)14-8(15)6-9(14)21(12,18)19;/h2-5,9-10H,6H2,1H3,(H,16,17);/q;+1/p-1/b4-2-;/t9-,10+,12+;/m1./s1
InChIKeyCSOVPODSTUALAV-GNQMVHMPSA-M
MW334.29 g/mol
LogP-4.44
Rot. Bonds3

About 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

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 (PubChem CID 23673329) has the molecular formula C12H11N2NaO6S and a molecular weight of 334.29 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namesodium (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
PubChem CID23673329
Molecular FormulaC12H11N2NaO6S
Molecular Weight334.29 g/mol
Exact Mass334.02
IUPAC Namesodium (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
SMILESC[C@]1(/C=C\c2ccno2)[C@H](C(=O)[O-])N2C(=O)C[C@H]2S1(=O)=O.[Na+]
InChIInChI=1S/C12H12N2O6S.Na/c1-12(4-2-7-3-5-13-20-7)10(11(16)17)14-8(15)6-9(14)21(12,18)19;/h2-5,9-10H,6H2,1H3,(H,16,17);/q;+1/p-1/b4-2-;/t9-,10+,12+;/m1./s1
InChIKeyCSOVPODSTUALAV-GNQMVHMPSA-M
XLogP-4.44
TPSA120.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.29
LogP ≤ 5-4.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@]1(/C=C\c2ccno2)[C@H](C(=O)[O-])N2C(=O)C[C@H]2S1(=O)=O.[Na+].
What is the InChIKey of 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?
The InChIKey is CSOVPODSTUALAV-GNQMVHMPSA-M. The full InChI is InChI=1S/C12H12N2O6S.Na/c1-12(4-2-7-3-5-13-20-7)10(11(16)17)14-8(15)6-9(14)21(12,18)19;/h2-5,9-10H,6H2,1H3,(H,16,17);/q;+1/p-1/b4-2-;/t9-,10+,12+;/m1./s1.
What are the key properties of 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?
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 has a molecular weight of 334.29 g/mol, XLogP of -4.44, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 23673329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).