disodium;(2S,5R,6Z)-6-(carboxylatomethylidene)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C10H9NNa2O7S — CID 10314753

IUPACdisodium;(2S,5R,6Z)-6-(carboxylatomethylidene)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC1(C)[C@H](C(=O)[O-])N2C(=O)/C(=C/C(=O)[O-])[C@H]2S1(=O)=O.[Na+].[Na+]
InChIInChI=1S/C10H11NO7S.2Na/c1-10(2)6(9(15)16)11-7(14)4(3-5(12)13)8(11)19(10,17)18;;/h3,6,8H,1-2H3,(H,12,13)(H,15,16);;/q;2*+1/p-2/b4-3-;;/t6-,8+;;/m0../s1
InChIKeySBQWNHLRFMVEMO-QAIPAVEKSA-L
MW333.23 g/mol
LogP-9.84
Rot. Bonds2

About disodium;(2S,5R,6Z)-6-(carboxylatomethylidene)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

disodium;(2S,5R,6Z)-6-(carboxylatomethylidene)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 10314753) has the molecular formula C10H9NNa2O7S and a molecular weight of 333.23 g/mol. Its IUPAC name is disodium;(2S,5R,6Z)-6-(carboxylatomethylidene)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namedisodium;(2S,5R,6Z)-6-(carboxylatomethylidene)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID10314753
Molecular FormulaC10H9NNa2O7S
Molecular Weight333.23 g/mol
Exact Mass332.99
IUPAC Namedisodium;(2S,5R,6Z)-6-(carboxylatomethylidene)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC1(C)[C@H](C(=O)[O-])N2C(=O)/C(=C/C(=O)[O-])[C@H]2S1(=O)=O.[Na+].[Na+]
InChIInChI=1S/C10H11NO7S.2Na/c1-10(2)6(9(15)16)11-7(14)4(3-5(12)13)8(11)19(10,17)18;;/h3,6,8H,1-2H3,(H,12,13)(H,15,16);;/q;2*+1/p-2/b4-3-;;/t6-,8+;;/m0../s1
InChIKeySBQWNHLRFMVEMO-QAIPAVEKSA-L
XLogP-9.84
TPSA134.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.23
LogP ≤ 5-9.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of disodium;(2S,5R,6Z)-6-(carboxylatomethylidene)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of disodium;(2S,5R,6Z)-6-(carboxylatomethylidene)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 10314753) is disodium;(2S,5R,6Z)-6-(carboxylatomethylidene)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for disodium;(2S,5R,6Z)-6-(carboxylatomethylidene)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for disodium;(2S,5R,6Z)-6-(carboxylatomethylidene)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC1(C)[C@H](C(=O)[O-])N2C(=O)/C(=C/C(=O)[O-])[C@H]2S1(=O)=O.[Na+].[Na+].
What is the InChIKey of disodium;(2S,5R,6Z)-6-(carboxylatomethylidene)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is SBQWNHLRFMVEMO-QAIPAVEKSA-L. The full InChI is InChI=1S/C10H11NO7S.2Na/c1-10(2)6(9(15)16)11-7(14)4(3-5(12)13)8(11)19(10,17)18;;/h3,6,8H,1-2H3,(H,12,13)(H,15,16);;/q;2*+1/p-2/b4-3-;;/t6-,8+;;/m0../s1.
What are the key properties of disodium;(2S,5R,6Z)-6-(carboxylatomethylidene)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
disodium;(2S,5R,6Z)-6-(carboxylatomethylidene)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 333.23 g/mol, XLogP of -9.84, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;(2S,5R,6Z)-6-(carboxylatomethylidene)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 10314753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).