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

C30H25N3O8S — CID 22788657

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

(4-methoxyphenyl)methyl (6S,7R)-3-(4-methoxycarbonylphenyl)-7-[(4-nitrophenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 22788657) has the molecular formula C30H25N3O8S and a molecular weight of 587.61 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (6S,7R)-3-(4-methoxycarbonylphenyl)-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,7R)-3-(4-methoxycarbonylphenyl)-7-[(4-nitrophenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 22788657
• Molecular Formula: C30H25N3O8S
• Molecular Weight: 587.61 g/mol
• Exact Mass: 587.14
• IUPAC Name: (4-methoxyphenyl)methyl (6S,7R)-3-(4-methoxycarbonylphenyl)-7-[(4-nitrophenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: COC(=O)c1ccc(C2=C(C(=O)OCc3ccc(OC)cc3)N3C(=O)[C@@H](/N=C/c4ccc([N+](=O)[O-])cc4)[C@@H]3SC2)cc1
• InChI: InChI=1S/C30H25N3O8S/c1-39-23-13-5-19(6-14-23)16-41-30(36)26-24(20-7-9-21(10-8-20)29(35)40-2)17-42-28-25(27(34)32(26)28)31-15-18-3-11-22(12-4-18)33(37)38/h3-15,25,28H,16-17H2,1-2H3/b31-15+/t25-,28+/m1/s1
• InChIKey: IBNHCOUYSSYZJV-FAVAOHFXSA-N
• XLogP: 4.25
• TPSA: 137.64 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.61
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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,7R)-3-(4-methoxycarbonylphenyl)-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,7R)-3-(4-methoxycarbonylphenyl)-7-[(4-nitrophenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 22788657) is (4-methoxyphenyl)methyl (6S,7R)-3-(4-methoxycarbonylphenyl)-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,7R)-3-(4-methoxycarbonylphenyl)-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,7R)-3-(4-methoxycarbonylphenyl)-7-[(4-nitrophenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is COC(=O)c1ccc(C2=C(C(=O)OCc3ccc(OC)cc3)N3C(=O)[C@@H](/N=C/c4ccc([N+](=O)[O-])cc4)[C@@H]3SC2)cc1.

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

The InChIKey is IBNHCOUYSSYZJV-FAVAOHFXSA-N. The full InChI is InChI=1S/C30H25N3O8S/c1-39-23-13-5-19(6-14-23)16-41-30(36)26-24(20-7-9-21(10-8-20)29(35)40-2)17-42-28-25(27(34)32(26)28)31-15-18-3-11-22(12-4-18)33(37)38/h3-15,25,28H,16-17H2,1-2H3/b31-15+/t25-,28+/m1/s1.

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

(4-methoxyphenyl)methyl (6S,7R)-3-(4-methoxycarbonylphenyl)-7-[(4-nitrophenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 587.61 g/mol, XLogP of 4.25, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methoxyphenyl)methyl (6S,7R)-3-(4-methoxycarbonylphenyl)-7-[(4-nitrophenyl)methylideneamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 22788657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).