sodium (2S,3S,5R)-3-[[4,5-bis(methoxycarbonyl)triazol-1-yl]methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C14H15N4NaO9S — CID 23674626

IUPACsodium (2S,3S,5R)-3-[[4,5-bis(methoxycarbonyl)triazol-1-yl]methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCOC(=O)c1nnn(C[C@@]2(C)[C@H](C(=O)[O-])N3C(=O)C[C@H]3S2(=O)=O)c1C(=O)OC.[Na+]
InChIInChI=1S/C14H16N4O9S.Na/c1-14(10(11(20)21)18-6(19)4-7(18)28(14,24)25)5-17-9(13(23)27-3)8(15-16-17)12(22)26-2;/h7,10H,4-5H2,1-3H3,(H,20,21);/q;+1/p-1/t7-,10+,14+;/m1./s1
InChIKeyJHKYZXLCNDUMQG-CBATUOSLSA-M
MW438.35 g/mol
LogP-6.28
Rot. Bonds5

About sodium (2S,3S,5R)-3-[[4,5-bis(methoxycarbonyl)triazol-1-yl]methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

sodium (2S,3S,5R)-3-[[4,5-bis(methoxycarbonyl)triazol-1-yl]methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 23674626) has the molecular formula C14H15N4NaO9S and a molecular weight of 438.35 g/mol. Its IUPAC name is sodium (2S,3S,5R)-3-[[4,5-bis(methoxycarbonyl)triazol-1-yl]methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namesodium (2S,3S,5R)-3-[[4,5-bis(methoxycarbonyl)triazol-1-yl]methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID23674626
Molecular FormulaC14H15N4NaO9S
Molecular Weight438.35 g/mol
Exact Mass438.05
IUPAC Namesodium (2S,3S,5R)-3-[[4,5-bis(methoxycarbonyl)triazol-1-yl]methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCOC(=O)c1nnn(C[C@@]2(C)[C@H](C(=O)[O-])N3C(=O)C[C@H]3S2(=O)=O)c1C(=O)OC.[Na+]
InChIInChI=1S/C14H16N4O9S.Na/c1-14(10(11(20)21)18-6(19)4-7(18)28(14,24)25)5-17-9(13(23)27-3)8(15-16-17)12(22)26-2;/h7,10H,4-5H2,1-3H3,(H,20,21);/q;+1/p-1/t7-,10+,14+;/m1./s1
InChIKeyJHKYZXLCNDUMQG-CBATUOSLSA-M
XLogP-6.28
TPSA177.89 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.35
LogP ≤ 5-6.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze sodium (2S,3S,5R)-3-[[4,5-bis(methoxycarbonyl)triazol-1-yl]methyl]-3-methyl-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-[[4,5-bis(methoxycarbonyl)triazol-1-yl]methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of sodium (2S,3S,5R)-3-[[4,5-bis(methoxycarbonyl)triazol-1-yl]methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 23674626) is sodium (2S,3S,5R)-3-[[4,5-bis(methoxycarbonyl)triazol-1-yl]methyl]-3-methyl-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-[[4,5-bis(methoxycarbonyl)triazol-1-yl]methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for sodium (2S,3S,5R)-3-[[4,5-bis(methoxycarbonyl)triazol-1-yl]methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is COC(=O)c1nnn(C[C@@]2(C)[C@H](C(=O)[O-])N3C(=O)C[C@H]3S2(=O)=O)c1C(=O)OC.[Na+].
What is the InChIKey of sodium (2S,3S,5R)-3-[[4,5-bis(methoxycarbonyl)triazol-1-yl]methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is JHKYZXLCNDUMQG-CBATUOSLSA-M. The full InChI is InChI=1S/C14H16N4O9S.Na/c1-14(10(11(20)21)18-6(19)4-7(18)28(14,24)25)5-17-9(13(23)27-3)8(15-16-17)12(22)26-2;/h7,10H,4-5H2,1-3H3,(H,20,21);/q;+1/p-1/t7-,10+,14+;/m1./s1.
What are the key properties of sodium (2S,3S,5R)-3-[[4,5-bis(methoxycarbonyl)triazol-1-yl]methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
sodium (2S,3S,5R)-3-[[4,5-bis(methoxycarbonyl)triazol-1-yl]methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 438.35 g/mol, XLogP of -6.28, 5 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2S,3S,5R)-3-[[4,5-bis(methoxycarbonyl)triazol-1-yl]methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 23674626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).