2-[[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-oxo-2-[[(6R)-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]ethylidene]amino]oxypropanoate

C19H19N7O5S2 — CID 172712617

About 2-[[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-oxo-2-[[(6R)-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]ethylidene]amino]oxypropanoate

2-[[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-oxo-2-[[(6R)-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]ethylidene]amino]oxypropanoate (PubChem CID 172712617) has the molecular formula C19H19N7O5S2 and a molecular weight of 489.54 g/mol. Its IUPAC name is 2-[[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-oxo-2-[[(6R)-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]ethylidene]amino]oxypropanoate.

Molecular Properties

• Compound Name: 2-[[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-oxo-2-[[(6R)-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]ethylidene]amino]oxypropanoate
• PubChem CID: 172712617
• Molecular Formula: C19H19N7O5S2
• Molecular Weight: 489.54 g/mol
• Exact Mass: 489.09
• IUPAC Name: 2-[[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-oxo-2-[[(6R)-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]ethylidene]amino]oxypropanoate
• SMILES: CC(ON=C(C(=O)NC1C(=O)N2C=C(C[n+]3ccccc3)CS[C@H]12)c1nsc(N)n1)C(=O)[O-]
• InChI: InChI=1S/C19H19N7O5S2/c1-10(18(29)30)31-23-12(14-22-19(20)33-24-14)15(27)21-13-16(28)26-8-11(9-32-17(13)26)7-25-5-3-2-4-6-25/h2-6,8,10,13,17H,7,9H2,1H3,(H3-,20,21,22,24,27,29,30)/t10?,13?,17-/m1/s1
• InChIKey: FLEXSCRIQARWFN-MOIAVMEXSA-N
• XLogP: -1.75
• TPSA: 166.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.54
LogP ≤ 5	-1.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-oxo-2-[[(6R)-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]ethylidene]amino]oxypropanoate?

The IUPAC name of 2-[[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-oxo-2-[[(6R)-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]ethylidene]amino]oxypropanoate (CID 172712617) is 2-[[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-oxo-2-[[(6R)-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]ethylidene]amino]oxypropanoate.

What is the SMILES notation for 2-[[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-oxo-2-[[(6R)-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]ethylidene]amino]oxypropanoate?

The canonical SMILES for 2-[[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-oxo-2-[[(6R)-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]ethylidene]amino]oxypropanoate is CC(ON=C(C(=O)NC1C(=O)N2C=C(C[n+]3ccccc3)CS[C@H]12)c1nsc(N)n1)C(=O)[O-].

What is the InChIKey of 2-[[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-oxo-2-[[(6R)-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]ethylidene]amino]oxypropanoate?

The InChIKey is FLEXSCRIQARWFN-MOIAVMEXSA-N. The full InChI is InChI=1S/C19H19N7O5S2/c1-10(18(29)30)31-23-12(14-22-19(20)33-24-14)15(27)21-13-16(28)26-8-11(9-32-17(13)26)7-25-5-3-2-4-6-25/h2-6,8,10,13,17H,7,9H2,1H3,(H3-,20,21,22,24,27,29,30)/t10?,13?,17-/m1/s1.

What are the key properties of 2-[[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-oxo-2-[[(6R)-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]ethylidene]amino]oxypropanoate?

2-[[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-oxo-2-[[(6R)-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]ethylidene]amino]oxypropanoate has a molecular weight of 489.54 g/mol, XLogP of -1.75, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-(5-amino-1,2,4-thiadiazol-3-yl)-2-oxo-2-[[(6R)-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]ethylidene]amino]oxypropanoate is sourced from PubChem (CID 172712617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).