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

C22H19N5O6S — CID 88675257

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

(6R)-7-[[(2E)-2-(6-formamido-2-pyridinyl)-2-phenoxyiminoacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88675257) has the molecular formula C22H19N5O6S and a molecular weight of 481.49 g/mol. Its IUPAC name is (6R)-7-[[(2E)-2-(6-formamido-2-pyridinyl)-2-phenoxyiminoacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-[[(2E)-2-(6-formamido-2-pyridinyl)-2-phenoxyiminoacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 88675257
• Molecular Formula: C22H19N5O6S
• Molecular Weight: 481.49 g/mol
• Exact Mass: 481.11
• IUPAC Name: (6R)-7-[[(2E)-2-(6-formamido-2-pyridinyl)-2-phenoxyiminoacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CC1C=C(C(=O)O)N2C(=O)C(NC(=O)/C(=N/Oc3ccccc3)c3cccc(NC=O)n3)[C@H]2S1
• InChI: InChI=1S/C22H19N5O6S/c1-12-10-15(22(31)32)27-20(30)18(21(27)34-12)25-19(29)17(26-33-13-6-3-2-4-7-13)14-8-5-9-16(24-14)23-11-28/h2-12,18,21H,1H3,(H,25,29)(H,31,32)(H,23,24,28)/b26-17+/t12?,18?,21-/m1/s1
• InChIKey: FQCUACGADJJBMS-OZMXOVRQSA-N
• XLogP: 1.19
• TPSA: 150.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.49
LogP ≤ 5	1.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-[[(2E)-2-(6-formamido-2-pyridinyl)-2-phenoxyiminoacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R)-7-[[(2E)-2-(6-formamido-2-pyridinyl)-2-phenoxyiminoacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88675257) is (6R)-7-[[(2E)-2-(6-formamido-2-pyridinyl)-2-phenoxyiminoacetyl]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-[[(2E)-2-(6-formamido-2-pyridinyl)-2-phenoxyiminoacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R)-7-[[(2E)-2-(6-formamido-2-pyridinyl)-2-phenoxyiminoacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC1C=C(C(=O)O)N2C(=O)C(NC(=O)/C(=N/Oc3ccccc3)c3cccc(NC=O)n3)[C@H]2S1.

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

The InChIKey is FQCUACGADJJBMS-OZMXOVRQSA-N. The full InChI is InChI=1S/C22H19N5O6S/c1-12-10-15(22(31)32)27-20(30)18(21(27)34-12)25-19(29)17(26-33-13-6-3-2-4-7-13)14-8-5-9-16(24-14)23-11-28/h2-12,18,21H,1H3,(H,25,29)(H,31,32)(H,23,24,28)/b26-17+/t12?,18?,21-/m1/s1.

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

(6R)-7-[[(2E)-2-(6-formamido-2-pyridinyl)-2-phenoxyiminoacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 481.49 g/mol, XLogP of 1.19, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[(2E)-2-(6-formamido-2-pyridinyl)-2-phenoxyiminoacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88675257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).