(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-(pyridin-1-ium-1-ylmethyl)phenoxy]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C20H18N2O5S — CID 67911972

About (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-(pyridin-1-ium-1-ylmethyl)phenoxy]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-(pyridin-1-ium-1-ylmethyl)phenoxy]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 67911972) has the molecular formula C20H18N2O5S and a molecular weight of 398.44 g/mol. Its IUPAC name is (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-(pyridin-1-ium-1-ylmethyl)phenoxy]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-(pyridin-1-ium-1-ylmethyl)phenoxy]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 67911972
• Molecular Formula: C20H18N2O5S
• Molecular Weight: 398.44 g/mol
• Exact Mass: 398.09
• IUPAC Name: (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-(pyridin-1-ium-1-ylmethyl)phenoxy]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• SMILES: C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(Oc3ccc(C[n+]4ccccc4)cc3)S[C@H]12
• InChI: InChI=1S/C20H18N2O5S/c1-12(23)15-17(24)22-16(19(25)26)20(28-18(15)22)27-14-7-5-13(6-8-14)11-21-9-3-2-4-10-21/h2-10,12,15,18,23H,11H2,1H3/t12-,15+,18-/m1/s1
• InChIKey: XQSNZXLWORGLSI-HNJNHCNJSA-N
• XLogP: 0.23
• TPSA: 93.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.44
LogP ≤ 5	0.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-(pyridin-1-ium-1-ylmethyl)phenoxy]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The IUPAC name of (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-(pyridin-1-ium-1-ylmethyl)phenoxy]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 67911972) is (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-(pyridin-1-ium-1-ylmethyl)phenoxy]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

What is the SMILES notation for (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-(pyridin-1-ium-1-ylmethyl)phenoxy]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The canonical SMILES for (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-(pyridin-1-ium-1-ylmethyl)phenoxy]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(Oc3ccc(C[n+]4ccccc4)cc3)S[C@H]12.

What is the InChIKey of (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-(pyridin-1-ium-1-ylmethyl)phenoxy]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The InChIKey is XQSNZXLWORGLSI-HNJNHCNJSA-N. The full InChI is InChI=1S/C20H18N2O5S/c1-12(23)15-17(24)22-16(19(25)26)20(28-18(15)22)27-14-7-5-13(6-8-14)11-21-9-3-2-4-10-21/h2-10,12,15,18,23H,11H2,1H3/t12-,15+,18-/m1/s1.

What are the key properties of (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-(pyridin-1-ium-1-ylmethyl)phenoxy]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-(pyridin-1-ium-1-ylmethyl)phenoxy]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 398.44 g/mol, XLogP of 0.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-(pyridin-1-ium-1-ylmethyl)phenoxy]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 67911972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).