(6R)-7-[[2-(6-amino-2-pyridinyl)-2-ethoxyiminoacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C17H19N5O5S — CID 154416384

About (6R)-7-[[2-(6-amino-2-pyridinyl)-2-ethoxyiminoacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-7-[[2-(6-amino-2-pyridinyl)-2-ethoxyiminoacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 154416384) has the molecular formula C17H19N5O5S and a molecular weight of 405.44 g/mol. Its IUPAC name is (6R)-7-[[2-(6-amino-2-pyridinyl)-2-ethoxyiminoacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-[[2-(6-amino-2-pyridinyl)-2-ethoxyiminoacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 154416384
• Molecular Formula: C17H19N5O5S
• Molecular Weight: 405.44 g/mol
• Exact Mass: 405.11
• IUPAC Name: (6R)-7-[[2-(6-amino-2-pyridinyl)-2-ethoxyiminoacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CCON=C(C(=O)NC1C(=O)N2C(C(=O)O)=CC(C)S[C@H]12)c1cccc(N)n1
• InChI: InChI=1S/C17H19N5O5S/c1-3-27-21-12(9-5-4-6-11(18)19-9)14(23)20-13-15(24)22-10(17(25)26)7-8(2)28-16(13)22/h4-8,13,16H,3H2,1-2H3,(H2,18,19)(H,20,23)(H,25,26)/t8?,13?,16-/m1/s1
• InChIKey: XIVCXMNAYQXZAQ-FODUMWHGSA-N
• XLogP: 0.16
• TPSA: 147.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.44
LogP ≤ 5	0.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R)-7-[[2-(6-amino-2-pyridinyl)-2-ethoxyiminoacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R)-7-[[2-(6-amino-2-pyridinyl)-2-ethoxyiminoacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 154416384) is (6R)-7-[[2-(6-amino-2-pyridinyl)-2-ethoxyiminoacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R)-7-[[2-(6-amino-2-pyridinyl)-2-ethoxyiminoacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R)-7-[[2-(6-amino-2-pyridinyl)-2-ethoxyiminoacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CCON=C(C(=O)NC1C(=O)N2C(C(=O)O)=CC(C)S[C@H]12)c1cccc(N)n1.

What is the InChIKey of (6R)-7-[[2-(6-amino-2-pyridinyl)-2-ethoxyiminoacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is XIVCXMNAYQXZAQ-FODUMWHGSA-N. The full InChI is InChI=1S/C17H19N5O5S/c1-3-27-21-12(9-5-4-6-11(18)19-9)14(23)20-13-15(24)22-10(17(25)26)7-8(2)28-16(13)22/h4-8,13,16H,3H2,1-2H3,(H2,18,19)(H,20,23)(H,25,26)/t8?,13?,16-/m1/s1.

What are the key properties of (6R)-7-[[2-(6-amino-2-pyridinyl)-2-ethoxyiminoacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R)-7-[[2-(6-amino-2-pyridinyl)-2-ethoxyiminoacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 405.44 g/mol, XLogP of 0.16, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[2-(6-amino-2-pyridinyl)-2-ethoxyiminoacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 154416384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).