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

C29H22N4O6S — CID 22788666

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

(4-methoxyphenyl)methyl (6S,7S)-3-(4-cyanophenyl)-7-[(4-nitrophenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 22788666) has the molecular formula C29H22N4O6S and a molecular weight of 554.58 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (6S,7S)-3-(4-cyanophenyl)-7-[(4-nitrophenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (4-methoxyphenyl)methyl (6S,7S)-3-(4-cyanophenyl)-7-[(4-nitrophenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 22788666
• Molecular Formula: C29H22N4O6S
• Molecular Weight: 554.58 g/mol
• Exact Mass: 554.13
• IUPAC Name: (4-methoxyphenyl)methyl (6S,7S)-3-(4-cyanophenyl)-7-[(4-nitrophenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: COc1ccc(COC(=O)C2=C(c3ccc(C#N)cc3)CS[C@H]3[C@@H](/N=C/c4ccc([N+](=O)[O-])cc4)C(=O)N23)cc1
• InChI: InChI=1S/C29H22N4O6S/c1-38-23-12-6-20(7-13-23)16-39-29(35)26-24(21-8-2-18(14-30)3-9-21)17-40-28-25(27(34)32(26)28)31-15-19-4-10-22(11-5-19)33(36)37/h2-13,15,25,28H,16-17H2,1H3/b31-15+/t25-,28-/m0/s1
• InChIKey: ZEFIQOZRGXVRJU-XISDMNPLSA-N
• XLogP: 4.33
• TPSA: 135.13 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.58
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of (4-methoxyphenyl)methyl (6S,7S)-3-(4-cyanophenyl)-7-[(4-nitrophenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 22788666) is (4-methoxyphenyl)methyl (6S,7S)-3-(4-cyanophenyl)-7-[(4-nitrophenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

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

The canonical SMILES for (4-methoxyphenyl)methyl (6S,7S)-3-(4-cyanophenyl)-7-[(4-nitrophenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is COc1ccc(COC(=O)C2=C(c3ccc(C#N)cc3)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 (6S,7S)-3-(4-cyanophenyl)-7-[(4-nitrophenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is ZEFIQOZRGXVRJU-XISDMNPLSA-N. The full InChI is InChI=1S/C29H22N4O6S/c1-38-23-12-6-20(7-13-23)16-39-29(35)26-24(21-8-2-18(14-30)3-9-21)17-40-28-25(27(34)32(26)28)31-15-19-4-10-22(11-5-19)33(36)37/h2-13,15,25,28H,16-17H2,1H3/b31-15+/t25-,28-/m0/s1.

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

(4-methoxyphenyl)methyl (6S,7S)-3-(4-cyanophenyl)-7-[(4-nitrophenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 554.58 g/mol, XLogP of 4.33, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methoxyphenyl)methyl (6S,7S)-3-(4-cyanophenyl)-7-[(4-nitrophenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 22788666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).