(4-nitrophenyl)methyl (6R)-7-[[(2Z)-2-(4-amino-2-pyridinyl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C22H20N6O7S — CID 88675512

About (4-nitrophenyl)methyl (6R)-7-[[(2Z)-2-(4-amino-2-pyridinyl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(4-nitrophenyl)methyl (6R)-7-[[(2Z)-2-(4-amino-2-pyridinyl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 88675512) has the molecular formula C22H20N6O7S and a molecular weight of 512.50 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (6R)-7-[[(2Z)-2-(4-amino-2-pyridinyl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (4-nitrophenyl)methyl (6R)-7-[[(2Z)-2-(4-amino-2-pyridinyl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 88675512
• Molecular Formula: C22H20N6O7S
• Molecular Weight: 512.50 g/mol
• Exact Mass: 512.11
• IUPAC Name: (4-nitrophenyl)methyl (6R)-7-[[(2Z)-2-(4-amino-2-pyridinyl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CO/N=C(\C(=O)NC1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=CCS[C@H]12)c1cc(N)ccn1
• InChI: InChI=1S/C22H20N6O7S/c1-34-26-17(15-10-13(23)6-8-24-15)19(29)25-18-20(30)27-16(7-9-36-21(18)27)22(31)35-11-12-2-4-14(5-3-12)28(32)33/h2-8,10,18,21H,9,11H2,1H3,(H2,23,24)(H,25,29)/b26-17-/t18?,21-/m1/s1
• InChIKey: GFHOZNUJGJXOFX-OVXSRVEMSA-N
• XLogP: 0.95
• TPSA: 179.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.50
LogP ≤ 5	0.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4-nitrophenyl)methyl (6R)-7-[[(2Z)-2-(4-amino-2-pyridinyl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 88675512) is (4-nitrophenyl)methyl (6R)-7-[[(2Z)-2-(4-amino-2-pyridinyl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

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

The canonical SMILES for (4-nitrophenyl)methyl (6R)-7-[[(2Z)-2-(4-amino-2-pyridinyl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CO/N=C(\C(=O)NC1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)=CCS[C@H]12)c1cc(N)ccn1.

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

The InChIKey is GFHOZNUJGJXOFX-OVXSRVEMSA-N. The full InChI is InChI=1S/C22H20N6O7S/c1-34-26-17(15-10-13(23)6-8-24-15)19(29)25-18-20(30)27-16(7-9-36-21(18)27)22(31)35-11-12-2-4-14(5-3-12)28(32)33/h2-8,10,18,21H,9,11H2,1H3,(H2,23,24)(H,25,29)/b26-17-/t18?,21-/m1/s1.

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

(4-nitrophenyl)methyl (6R)-7-[[(2Z)-2-(4-amino-2-pyridinyl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 512.50 g/mol, XLogP of 0.95, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl (6R)-7-[[(2Z)-2-(4-amino-2-pyridinyl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 88675512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).