(4-methoxyphenyl)methyl (6R,7R)-7-(benzylideneamino)-3-[(Z)-3-chloroprop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C25H23ClN2O4S — CID 70294955

About (4-methoxyphenyl)methyl (6R,7R)-7-(benzylideneamino)-3-[(Z)-3-chloroprop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(4-methoxyphenyl)methyl (6R,7R)-7-(benzylideneamino)-3-[(Z)-3-chloroprop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 70294955) has the molecular formula C25H23ClN2O4S and a molecular weight of 482.99 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (6R,7R)-7-(benzylideneamino)-3-[(Z)-3-chloroprop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (4-methoxyphenyl)methyl (6R,7R)-7-(benzylideneamino)-3-[(Z)-3-chloroprop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 70294955
• Molecular Formula: C25H23ClN2O4S
• Molecular Weight: 482.99 g/mol
• Exact Mass: 482.11
• IUPAC Name: (4-methoxyphenyl)methyl (6R,7R)-7-(benzylideneamino)-3-[(Z)-3-chloroprop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: COc1ccc(COC(=O)C2=C(/C=C\CCl)CS[C@@H]3[C@H](/N=C/c4ccccc4)C(=O)N23)cc1
• InChI: InChI=1S/C25H23ClN2O4S/c1-31-20-11-9-18(10-12-20)15-32-25(30)22-19(8-5-13-26)16-33-24-21(23(29)28(22)24)27-14-17-6-3-2-4-7-17/h2-12,14,21,24H,13,15-16H2,1H3/b8-5-,27-14+/t21-,24-/m1/s1
• InChIKey: ATUDTGZHRNZOLL-FYOVIVIYSA-N
• XLogP: 4.19
• TPSA: 68.20 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.99
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl (6R,7R)-7-(benzylideneamino)-3-[(Z)-3-chloroprop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (4-methoxyphenyl)methyl (6R,7R)-7-(benzylideneamino)-3-[(Z)-3-chloroprop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 70294955) is (4-methoxyphenyl)methyl (6R,7R)-7-(benzylideneamino)-3-[(Z)-3-chloroprop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

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

The canonical SMILES for (4-methoxyphenyl)methyl (6R,7R)-7-(benzylideneamino)-3-[(Z)-3-chloroprop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is COc1ccc(COC(=O)C2=C(/C=C\CCl)CS[C@@H]3[C@H](/N=C/c4ccccc4)C(=O)N23)cc1.

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

The InChIKey is ATUDTGZHRNZOLL-FYOVIVIYSA-N. The full InChI is InChI=1S/C25H23ClN2O4S/c1-31-20-11-9-18(10-12-20)15-32-25(30)22-19(8-5-13-26)16-33-24-21(23(29)28(22)24)27-14-17-6-3-2-4-7-17/h2-12,14,21,24H,13,15-16H2,1H3/b8-5-,27-14+/t21-,24-/m1/s1.

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

(4-methoxyphenyl)methyl (6R,7R)-7-(benzylideneamino)-3-[(Z)-3-chloroprop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 482.99 g/mol, XLogP of 4.19, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methoxyphenyl)methyl (6R,7R)-7-(benzylideneamino)-3-[(Z)-3-chloroprop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 70294955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).