tert-butyl (6R,7S)-3-(acetyloxymethyl)-7-chloro-7-[[chloro-(3-chlorophenyl)methylidene]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C21H21Cl3N2O5S — CID 88826548

About tert-butyl (6R,7S)-3-(acetyloxymethyl)-7-chloro-7-[[chloro-(3-chlorophenyl)methylidene]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

tert-butyl (6R,7S)-3-(acetyloxymethyl)-7-chloro-7-[[chloro-(3-chlorophenyl)methylidene]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 88826548) has the molecular formula C21H21Cl3N2O5S and a molecular weight of 519.83 g/mol. Its IUPAC name is tert-butyl (6R,7S)-3-(acetyloxymethyl)-7-chloro-7-[[chloro-(3-chlorophenyl)methylidene]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (6R,7S)-3-(acetyloxymethyl)-7-chloro-7-[[chloro-(3-chlorophenyl)methylidene]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 88826548
• Molecular Formula: C21H21Cl3N2O5S
• Molecular Weight: 519.83 g/mol
• Exact Mass: 518.02
• IUPAC Name: tert-butyl (6R,7S)-3-(acetyloxymethyl)-7-chloro-7-[[chloro-(3-chlorophenyl)methylidene]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CC(=O)OCC1=C(C(=O)OC(C)(C)C)N2C(=O)[C@@](Cl)(N=C(Cl)c3cccc(Cl)c3)[C@H]2SC1
• InChI: InChI=1S/C21H21Cl3N2O5S/c1-11(27)30-9-13-10-32-19-21(24,25-16(23)12-6-5-7-14(22)8-12)18(29)26(19)15(13)17(28)31-20(2,3)4/h5-8,19H,9-10H2,1-4H3/t19-,21-/m1/s1
• InChIKey: BMKBWMNBNVEVKM-TZIWHRDSSA-N
• XLogP: 4.33
• TPSA: 85.27 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.83
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6R,7S)-3-(acetyloxymethyl)-7-chloro-7-[[chloro-(3-chlorophenyl)methylidene]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of tert-butyl (6R,7S)-3-(acetyloxymethyl)-7-chloro-7-[[chloro-(3-chlorophenyl)methylidene]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 88826548) is tert-butyl (6R,7S)-3-(acetyloxymethyl)-7-chloro-7-[[chloro-(3-chlorophenyl)methylidene]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for tert-butyl (6R,7S)-3-(acetyloxymethyl)-7-chloro-7-[[chloro-(3-chlorophenyl)methylidene]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for tert-butyl (6R,7S)-3-(acetyloxymethyl)-7-chloro-7-[[chloro-(3-chlorophenyl)methylidene]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(=O)OCC1=C(C(=O)OC(C)(C)C)N2C(=O)[C@@](Cl)(N=C(Cl)c3cccc(Cl)c3)[C@H]2SC1.

What is the InChIKey of tert-butyl (6R,7S)-3-(acetyloxymethyl)-7-chloro-7-[[chloro-(3-chlorophenyl)methylidene]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is BMKBWMNBNVEVKM-TZIWHRDSSA-N. The full InChI is InChI=1S/C21H21Cl3N2O5S/c1-11(27)30-9-13-10-32-19-21(24,25-16(23)12-6-5-7-14(22)8-12)18(29)26(19)15(13)17(28)31-20(2,3)4/h5-8,19H,9-10H2,1-4H3/t19-,21-/m1/s1.

What are the key properties of tert-butyl (6R,7S)-3-(acetyloxymethyl)-7-chloro-7-[[chloro-(3-chlorophenyl)methylidene]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

tert-butyl (6R,7S)-3-(acetyloxymethyl)-7-chloro-7-[[chloro-(3-chlorophenyl)methylidene]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 519.83 g/mol, XLogP of 4.33, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (6R,7S)-3-(acetyloxymethyl)-7-chloro-7-[[chloro-(3-chlorophenyl)methylidene]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 88826548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).