sodium (5S)-3-(2-aminoethylsulfanyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C8H9N2NaO3S2 — CID 23699905

IUPACsodium (5S)-3-(2-aminoethylsulfanyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESNCCSC1=C(C(=O)[O-])N2C(=O)C[C@@H]2S1.[Na+]
InChIInChI=1S/C8H10N2O3S2.Na/c9-1-2-14-8-6(7(12)13)10-4(11)3-5(10)15-8;/h5H,1-3,9H2,(H,12,13);/q;+1/p-1/t5-;/m0./s1
InChIKeyKNMXJEOARLOIQJ-JEDNCBNOSA-M
MW268.29 g/mol
LogP-4.09
Rot. Bonds4

About sodium (5S)-3-(2-aminoethylsulfanyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

sodium (5S)-3-(2-aminoethylsulfanyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 23699905) has the molecular formula C8H9N2NaO3S2 and a molecular weight of 268.29 g/mol. Its IUPAC name is sodium (5S)-3-(2-aminoethylsulfanyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Namesodium (5S)-3-(2-aminoethylsulfanyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID23699905
Molecular FormulaC8H9N2NaO3S2
Molecular Weight268.29 g/mol
Exact Mass268.00
IUPAC Namesodium (5S)-3-(2-aminoethylsulfanyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESNCCSC1=C(C(=O)[O-])N2C(=O)C[C@@H]2S1.[Na+]
InChIInChI=1S/C8H10N2O3S2.Na/c9-1-2-14-8-6(7(12)13)10-4(11)3-5(10)15-8;/h5H,1-3,9H2,(H,12,13);/q;+1/p-1/t5-;/m0./s1
InChIKeyKNMXJEOARLOIQJ-JEDNCBNOSA-M
XLogP-4.09
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 5-4.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of sodium (5S)-3-(2-aminoethylsulfanyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of sodium (5S)-3-(2-aminoethylsulfanyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 23699905) is sodium (5S)-3-(2-aminoethylsulfanyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for sodium (5S)-3-(2-aminoethylsulfanyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for sodium (5S)-3-(2-aminoethylsulfanyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is NCCSC1=C(C(=O)[O-])N2C(=O)C[C@@H]2S1.[Na+].
What is the InChIKey of sodium (5S)-3-(2-aminoethylsulfanyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is KNMXJEOARLOIQJ-JEDNCBNOSA-M. The full InChI is InChI=1S/C8H10N2O3S2.Na/c9-1-2-14-8-6(7(12)13)10-4(11)3-5(10)15-8;/h5H,1-3,9H2,(H,12,13);/q;+1/p-1/t5-;/m0./s1.
What are the key properties of sodium (5S)-3-(2-aminoethylsulfanyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
sodium (5S)-3-(2-aminoethylsulfanyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 268.29 g/mol, XLogP of -4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (5S)-3-(2-aminoethylsulfanyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 23699905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).