disodium;(5R,6S)-3-[(2S)-2-carboxylato-3-iminobutyl]sulfanyl-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C13H14N2Na2O6S2 — CID 22826566

IUPACdisodium;(5R,6S)-3-[(2S)-2-carboxylato-3-iminobutyl]sulfanyl-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILES[H]/N=C(\C)[C@H](CSC1=C(C(=O)[O-])N2C(=O)[C@H](C(C)O)[C@H]2S1)C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C13H16N2O6S2.2Na/c1-4(14)6(11(18)19)3-22-13-8(12(20)21)15-9(17)7(5(2)16)10(15)23-13;;/h5-7,10,14,16H,3H2,1-2H3,(H,18,19)(H,20,21);;/q;2*+1/p-2/b14-4+;;/t5?,6-,7-,10+;;/m0../s1
InChIKeyIGEGFDWEOWZRNZ-OIWHNNEFSA-L
MW404.38 g/mol
LogP-8.04
Rot. Bonds7

About disodium;(5R,6S)-3-[(2S)-2-carboxylato-3-iminobutyl]sulfanyl-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

disodium;(5R,6S)-3-[(2S)-2-carboxylato-3-iminobutyl]sulfanyl-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 22826566) has the molecular formula C13H14N2Na2O6S2 and a molecular weight of 404.38 g/mol. Its IUPAC name is disodium;(5R,6S)-3-[(2S)-2-carboxylato-3-iminobutyl]sulfanyl-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Namedisodium;(5R,6S)-3-[(2S)-2-carboxylato-3-iminobutyl]sulfanyl-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID22826566
Molecular FormulaC13H14N2Na2O6S2
Molecular Weight404.38 g/mol
Exact Mass404.01
IUPAC Namedisodium;(5R,6S)-3-[(2S)-2-carboxylato-3-iminobutyl]sulfanyl-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILES[H]/N=C(\C)[C@H](CSC1=C(C(=O)[O-])N2C(=O)[C@H](C(C)O)[C@H]2S1)C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C13H16N2O6S2.2Na/c1-4(14)6(11(18)19)3-22-13-8(12(20)21)15-9(17)7(5(2)16)10(15)23-13;;/h5-7,10,14,16H,3H2,1-2H3,(H,18,19)(H,20,21);;/q;2*+1/p-2/b14-4+;;/t5?,6-,7-,10+;;/m0../s1
InChIKeyIGEGFDWEOWZRNZ-OIWHNNEFSA-L
XLogP-8.04
TPSA144.65 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.38
LogP ≤ 5-8.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of disodium;(5R,6S)-3-[(2S)-2-carboxylato-3-iminobutyl]sulfanyl-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of disodium;(5R,6S)-3-[(2S)-2-carboxylato-3-iminobutyl]sulfanyl-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 22826566) is disodium;(5R,6S)-3-[(2S)-2-carboxylato-3-iminobutyl]sulfanyl-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for disodium;(5R,6S)-3-[(2S)-2-carboxylato-3-iminobutyl]sulfanyl-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for disodium;(5R,6S)-3-[(2S)-2-carboxylato-3-iminobutyl]sulfanyl-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is [H]/N=C(\C)[C@H](CSC1=C(C(=O)[O-])N2C(=O)[C@H](C(C)O)[C@H]2S1)C(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;(5R,6S)-3-[(2S)-2-carboxylato-3-iminobutyl]sulfanyl-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is IGEGFDWEOWZRNZ-OIWHNNEFSA-L. The full InChI is InChI=1S/C13H16N2O6S2.2Na/c1-4(14)6(11(18)19)3-22-13-8(12(20)21)15-9(17)7(5(2)16)10(15)23-13;;/h5-7,10,14,16H,3H2,1-2H3,(H,18,19)(H,20,21);;/q;2*+1/p-2/b14-4+;;/t5?,6-,7-,10+;;/m0../s1.
What are the key properties of disodium;(5R,6S)-3-[(2S)-2-carboxylato-3-iminobutyl]sulfanyl-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
disodium;(5R,6S)-3-[(2S)-2-carboxylato-3-iminobutyl]sulfanyl-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 404.38 g/mol, XLogP of -8.04, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;(5R,6S)-3-[(2S)-2-carboxylato-3-iminobutyl]sulfanyl-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 22826566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).