disodium;(2S,3S,5S)-3-[(4-carboxylatotriazol-1-yl)methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C11H10N4Na2O7S — CID 70471506

IUPACdisodium;(2S,3S,5S)-3-[(4-carboxylatotriazol-1-yl)methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESC[C@]1(Cn2cc(C(=O)[O-])nn2)[C@H](C(=O)[O-])N2C(=O)C[C@@H]2S1(=O)=O.[Na+].[Na+]
InChIInChI=1S/C11H12N4O7S.2Na/c1-11(4-14-3-5(9(17)18)12-13-14)8(10(19)20)15-6(16)2-7(15)23(11,21)22;;/h3,7-8H,2,4H2,1H3,(H,17,18)(H,19,20);;/q;2*+1/p-2/t7-,8-,11-;;/m0../s1
InChIKeySMNQFWHEBNTRQP-DVVKEHQFSA-L
MW388.27 g/mol
LogP-10.49
Rot. Bonds4

About disodium;(2S,3S,5S)-3-[(4-carboxylatotriazol-1-yl)methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

disodium;(2S,3S,5S)-3-[(4-carboxylatotriazol-1-yl)methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 70471506) has the molecular formula C11H10N4Na2O7S and a molecular weight of 388.27 g/mol. Its IUPAC name is disodium;(2S,3S,5S)-3-[(4-carboxylatotriazol-1-yl)methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namedisodium;(2S,3S,5S)-3-[(4-carboxylatotriazol-1-yl)methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID70471506
Molecular FormulaC11H10N4Na2O7S
Molecular Weight388.27 g/mol
Exact Mass388.01
IUPAC Namedisodium;(2S,3S,5S)-3-[(4-carboxylatotriazol-1-yl)methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESC[C@]1(Cn2cc(C(=O)[O-])nn2)[C@H](C(=O)[O-])N2C(=O)C[C@@H]2S1(=O)=O.[Na+].[Na+]
InChIInChI=1S/C11H12N4O7S.2Na/c1-11(4-14-3-5(9(17)18)12-13-14)8(10(19)20)15-6(16)2-7(15)23(11,21)22;;/h3,7-8H,2,4H2,1H3,(H,17,18)(H,19,20);;/q;2*+1/p-2/t7-,8-,11-;;/m0../s1
InChIKeySMNQFWHEBNTRQP-DVVKEHQFSA-L
XLogP-10.49
TPSA165.42 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.27
LogP ≤ 5-10.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze disodium;(2S,3S,5S)-3-[(4-carboxylatotriazol-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 disodium;(2S,3S,5S)-3-[(4-carboxylatotriazol-1-yl)methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of disodium;(2S,3S,5S)-3-[(4-carboxylatotriazol-1-yl)methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 70471506) is disodium;(2S,3S,5S)-3-[(4-carboxylatotriazol-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 disodium;(2S,3S,5S)-3-[(4-carboxylatotriazol-1-yl)methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for disodium;(2S,3S,5S)-3-[(4-carboxylatotriazol-1-yl)methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is C[C@]1(Cn2cc(C(=O)[O-])nn2)[C@H](C(=O)[O-])N2C(=O)C[C@@H]2S1(=O)=O.[Na+].[Na+].
What is the InChIKey of disodium;(2S,3S,5S)-3-[(4-carboxylatotriazol-1-yl)methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is SMNQFWHEBNTRQP-DVVKEHQFSA-L. The full InChI is InChI=1S/C11H12N4O7S.2Na/c1-11(4-14-3-5(9(17)18)12-13-14)8(10(19)20)15-6(16)2-7(15)23(11,21)22;;/h3,7-8H,2,4H2,1H3,(H,17,18)(H,19,20);;/q;2*+1/p-2/t7-,8-,11-;;/m0../s1.
What are the key properties of disodium;(2S,3S,5S)-3-[(4-carboxylatotriazol-1-yl)methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
disodium;(2S,3S,5S)-3-[(4-carboxylatotriazol-1-yl)methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 388.27 g/mol, XLogP of -10.49, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;(2S,3S,5S)-3-[(4-carboxylatotriazol-1-yl)methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 70471506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).