(4-methoxyphenyl)methyl (6R,7R)-7-[(4-nitrophenyl)methylideneamino]-8-oxo-3-phenyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C28H23N3O6S — CID 70578525

About (4-methoxyphenyl)methyl (6R,7R)-7-[(4-nitrophenyl)methylideneamino]-8-oxo-3-phenyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(4-methoxyphenyl)methyl (6R,7R)-7-[(4-nitrophenyl)methylideneamino]-8-oxo-3-phenyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 70578525) has the molecular formula C28H23N3O6S and a molecular weight of 529.57 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (6R,7R)-7-[(4-nitrophenyl)methylideneamino]-8-oxo-3-phenyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (4-methoxyphenyl)methyl (6R,7R)-7-[(4-nitrophenyl)methylideneamino]-8-oxo-3-phenyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 70578525
• Molecular Formula: C28H23N3O6S
• Molecular Weight: 529.57 g/mol
• Exact Mass: 529.13
• IUPAC Name: (4-methoxyphenyl)methyl (6R,7R)-7-[(4-nitrophenyl)methylideneamino]-8-oxo-3-phenyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: COc1ccc(COC(=O)C2=C(c3ccccc3)CS[C@@H]3[C@H](/N=C/c4ccc([N+](=O)[O-])cc4)C(=O)N23)cc1
• InChI: InChI=1S/C28H23N3O6S/c1-36-22-13-9-19(10-14-22)16-37-28(33)25-23(20-5-3-2-4-6-20)17-38-27-24(26(32)30(25)27)29-15-18-7-11-21(12-8-18)31(34)35/h2-15,24,27H,16-17H2,1H3/b29-15+/t24-,27-/m1/s1
• InChIKey: ZZXQSRUOYGJKRZ-RWQIXVLVSA-N
• XLogP: 4.46
• TPSA: 111.34 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.57
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-methoxyphenyl)methyl (6R,7R)-7-[(4-nitrophenyl)methylideneamino]-8-oxo-3-phenyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (4-methoxyphenyl)methyl (6R,7R)-7-[(4-nitrophenyl)methylideneamino]-8-oxo-3-phenyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 70578525) is (4-methoxyphenyl)methyl (6R,7R)-7-[(4-nitrophenyl)methylideneamino]-8-oxo-3-phenyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for (4-methoxyphenyl)methyl (6R,7R)-7-[(4-nitrophenyl)methylideneamino]-8-oxo-3-phenyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for (4-methoxyphenyl)methyl (6R,7R)-7-[(4-nitrophenyl)methylideneamino]-8-oxo-3-phenyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is COc1ccc(COC(=O)C2=C(c3ccccc3)CS[C@@H]3[C@H](/N=C/c4ccc([N+](=O)[O-])cc4)C(=O)N23)cc1.

What is the InChIKey of (4-methoxyphenyl)methyl (6R,7R)-7-[(4-nitrophenyl)methylideneamino]-8-oxo-3-phenyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is ZZXQSRUOYGJKRZ-RWQIXVLVSA-N. The full InChI is InChI=1S/C28H23N3O6S/c1-36-22-13-9-19(10-14-22)16-37-28(33)25-23(20-5-3-2-4-6-20)17-38-27-24(26(32)30(25)27)29-15-18-7-11-21(12-8-18)31(34)35/h2-15,24,27H,16-17H2,1H3/b29-15+/t24-,27-/m1/s1.

What are the key properties of (4-methoxyphenyl)methyl (6R,7R)-7-[(4-nitrophenyl)methylideneamino]-8-oxo-3-phenyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

(4-methoxyphenyl)methyl (6R,7R)-7-[(4-nitrophenyl)methylideneamino]-8-oxo-3-phenyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 529.57 g/mol, XLogP of 4.46, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methoxyphenyl)methyl (6R,7R)-7-[(4-nitrophenyl)methylideneamino]-8-oxo-3-phenyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 70578525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).