sodium (2S,3S)-3-methyl-4,4,7-trioxo-3-(triazol-1-ylmethyl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C10H11N4NaO5S — CID 23699788

IUPACsodium (2S,3S)-3-methyl-4,4,7-trioxo-3-(triazol-1-ylmethyl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESC[C@]1(Cn2ccnn2)[C@H](C(=O)[O-])N2C(=O)CC2S1(=O)=O.[Na+]
InChIInChI=1S/C10H12N4O5S.Na/c1-10(5-13-3-2-11-12-13)8(9(16)17)14-6(15)4-7(14)20(10,18)19;/h2-3,7-8H,4-5H2,1H3,(H,16,17);/q;+1/p-1/t7?,8-,10-;/m0./s1
InChIKeyRFMIKMMOLPNEDG-LEFOPYBQSA-M
MW322.28 g/mol
LogP-5.85
Rot. Bonds3

About sodium (2S,3S)-3-methyl-4,4,7-trioxo-3-(triazol-1-ylmethyl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

sodium (2S,3S)-3-methyl-4,4,7-trioxo-3-(triazol-1-ylmethyl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 23699788) has the molecular formula C10H11N4NaO5S and a molecular weight of 322.28 g/mol. Its IUPAC name is sodium (2S,3S)-3-methyl-4,4,7-trioxo-3-(triazol-1-ylmethyl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namesodium (2S,3S)-3-methyl-4,4,7-trioxo-3-(triazol-1-ylmethyl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID23699788
Molecular FormulaC10H11N4NaO5S
Molecular Weight322.28 g/mol
Exact Mass322.03
IUPAC Namesodium (2S,3S)-3-methyl-4,4,7-trioxo-3-(triazol-1-ylmethyl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESC[C@]1(Cn2ccnn2)[C@H](C(=O)[O-])N2C(=O)CC2S1(=O)=O.[Na+]
InChIInChI=1S/C10H12N4O5S.Na/c1-10(5-13-3-2-11-12-13)8(9(16)17)14-6(15)4-7(14)20(10,18)19;/h2-3,7-8H,4-5H2,1H3,(H,16,17);/q;+1/p-1/t7?,8-,10-;/m0./s1
InChIKeyRFMIKMMOLPNEDG-LEFOPYBQSA-M
XLogP-5.85
TPSA125.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.28
LogP ≤ 5-5.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of sodium (2S,3S)-3-methyl-4,4,7-trioxo-3-(triazol-1-ylmethyl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of sodium (2S,3S)-3-methyl-4,4,7-trioxo-3-(triazol-1-ylmethyl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 23699788) is sodium (2S,3S)-3-methyl-4,4,7-trioxo-3-(triazol-1-ylmethyl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for sodium (2S,3S)-3-methyl-4,4,7-trioxo-3-(triazol-1-ylmethyl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for sodium (2S,3S)-3-methyl-4,4,7-trioxo-3-(triazol-1-ylmethyl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is C[C@]1(Cn2ccnn2)[C@H](C(=O)[O-])N2C(=O)CC2S1(=O)=O.[Na+].
What is the InChIKey of sodium (2S,3S)-3-methyl-4,4,7-trioxo-3-(triazol-1-ylmethyl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is RFMIKMMOLPNEDG-LEFOPYBQSA-M. The full InChI is InChI=1S/C10H12N4O5S.Na/c1-10(5-13-3-2-11-12-13)8(9(16)17)14-6(15)4-7(14)20(10,18)19;/h2-3,7-8H,4-5H2,1H3,(H,16,17);/q;+1/p-1/t7?,8-,10-;/m0./s1.
What are the key properties of sodium (2S,3S)-3-methyl-4,4,7-trioxo-3-(triazol-1-ylmethyl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
sodium (2S,3S)-3-methyl-4,4,7-trioxo-3-(triazol-1-ylmethyl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 322.28 g/mol, XLogP of -5.85, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2S,3S)-3-methyl-4,4,7-trioxo-3-(triazol-1-ylmethyl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 23699788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).