benzyl (2S,5R)-6-chloro-6-[[chloro-(4-nitrophenyl)methylidene]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C22H19Cl2N3O5S — CID 54358261

About benzyl (2S,5R)-6-chloro-6-[[chloro-(4-nitrophenyl)methylidene]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

benzyl (2S,5R)-6-chloro-6-[[chloro-(4-nitrophenyl)methylidene]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 54358261) has the molecular formula C22H19Cl2N3O5S and a molecular weight of 508.38 g/mol. Its IUPAC name is benzyl (2S,5R)-6-chloro-6-[[chloro-(4-nitrophenyl)methylidene]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

• Compound Name: benzyl (2S,5R)-6-chloro-6-[[chloro-(4-nitrophenyl)methylidene]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• PubChem CID: 54358261
• Molecular Formula: C22H19Cl2N3O5S
• Molecular Weight: 508.38 g/mol
• Exact Mass: 507.04
• IUPAC Name: benzyl (2S,5R)-6-chloro-6-[[chloro-(4-nitrophenyl)methylidene]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• SMILES: CC1(C)S[C@H]2N(C(=O)C2(Cl)N=C(Cl)c2ccc([N+](=O)[O-])cc2)[C@H]1C(=O)OCc1ccccc1
• InChI: InChI=1S/C22H19Cl2N3O5S/c1-21(2)16(18(28)32-12-13-6-4-3-5-7-13)26-19(29)22(24,20(26)33-21)25-17(23)14-8-10-15(11-9-14)27(30)31/h3-11,16,20H,12H2,1-2H3/t16-,20+,22?/m0/s1
• InChIKey: UKQSEUGBAWTXRA-LMYOSFIVSA-N
• XLogP: 4.32
• TPSA: 102.11 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.38
LogP ≤ 5	4.32
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'}, {'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 benzyl (2S,5R)-6-chloro-6-[[chloro-(4-nitrophenyl)methylidene]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The IUPAC name of benzyl (2S,5R)-6-chloro-6-[[chloro-(4-nitrophenyl)methylidene]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 54358261) is benzyl (2S,5R)-6-chloro-6-[[chloro-(4-nitrophenyl)methylidene]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

What is the SMILES notation for benzyl (2S,5R)-6-chloro-6-[[chloro-(4-nitrophenyl)methylidene]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The canonical SMILES for benzyl (2S,5R)-6-chloro-6-[[chloro-(4-nitrophenyl)methylidene]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC1(C)S[C@H]2N(C(=O)C2(Cl)N=C(Cl)c2ccc([N+](=O)[O-])cc2)[C@H]1C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (2S,5R)-6-chloro-6-[[chloro-(4-nitrophenyl)methylidene]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The InChIKey is UKQSEUGBAWTXRA-LMYOSFIVSA-N. The full InChI is InChI=1S/C22H19Cl2N3O5S/c1-21(2)16(18(28)32-12-13-6-4-3-5-7-13)26-19(29)22(24,20(26)33-21)25-17(23)14-8-10-15(11-9-14)27(30)31/h3-11,16,20H,12H2,1-2H3/t16-,20+,22?/m0/s1.

What are the key properties of benzyl (2S,5R)-6-chloro-6-[[chloro-(4-nitrophenyl)methylidene]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

benzyl (2S,5R)-6-chloro-6-[[chloro-(4-nitrophenyl)methylidene]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 508.38 g/mol, XLogP of 4.32, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S,5R)-6-chloro-6-[[chloro-(4-nitrophenyl)methylidene]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 54358261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).