benzhydryl (6S,7R)-7-[[2-(2,2-dichloroacetyl)oxyimino-2-phenylacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C32H25Cl2N3O6S — CID 88783882

About benzhydryl (6S,7R)-7-[[2-(2,2-dichloroacetyl)oxyimino-2-phenylacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6S,7R)-7-[[2-(2,2-dichloroacetyl)oxyimino-2-phenylacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 88783882) has the molecular formula C32H25Cl2N3O6S and a molecular weight of 650.54 g/mol. Its IUPAC name is benzhydryl (6S,7R)-7-[[2-(2,2-dichloroacetyl)oxyimino-2-phenylacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6S,7R)-7-[[2-(2,2-dichloroacetyl)oxyimino-2-phenylacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 88783882
• Molecular Formula: C32H25Cl2N3O6S
• Molecular Weight: 650.54 g/mol
• Exact Mass: 649.08
• IUPAC Name: benzhydryl (6S,7R)-7-[[2-(2,2-dichloroacetyl)oxyimino-2-phenylacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: C=CC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](NC(=O)C(=NOC(=O)C(Cl)Cl)c3ccccc3)[C@@H]2SC1
• InChI: InChI=1S/C32H25Cl2N3O6S/c1-2-19-18-44-30-24(35-28(38)23(20-12-6-3-7-13-20)36-43-32(41)27(33)34)29(39)37(30)25(19)31(40)42-26(21-14-8-4-9-15-21)22-16-10-5-11-17-22/h2-17,24,26-27,30H,1,18H2,(H,35,38)/t24-,30+/m1/s1
• InChIKey: NKAXWVBHYFVVLT-HLADLETHSA-N
• XLogP: 4.91
• TPSA: 114.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	650.54
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6S,7R)-7-[[2-(2,2-dichloroacetyl)oxyimino-2-phenylacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzhydryl (6S,7R)-7-[[2-(2,2-dichloroacetyl)oxyimino-2-phenylacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 88783882) is benzhydryl (6S,7R)-7-[[2-(2,2-dichloroacetyl)oxyimino-2-phenylacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for benzhydryl (6S,7R)-7-[[2-(2,2-dichloroacetyl)oxyimino-2-phenylacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for benzhydryl (6S,7R)-7-[[2-(2,2-dichloroacetyl)oxyimino-2-phenylacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is C=CC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](NC(=O)C(=NOC(=O)C(Cl)Cl)c3ccccc3)[C@@H]2SC1.

What is the InChIKey of benzhydryl (6S,7R)-7-[[2-(2,2-dichloroacetyl)oxyimino-2-phenylacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is NKAXWVBHYFVVLT-HLADLETHSA-N. The full InChI is InChI=1S/C32H25Cl2N3O6S/c1-2-19-18-44-30-24(35-28(38)23(20-12-6-3-7-13-20)36-43-32(41)27(33)34)29(39)37(30)25(19)31(40)42-26(21-14-8-4-9-15-21)22-16-10-5-11-17-22/h2-17,24,26-27,30H,1,18H2,(H,35,38)/t24-,30+/m1/s1.

What are the key properties of benzhydryl (6S,7R)-7-[[2-(2,2-dichloroacetyl)oxyimino-2-phenylacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

benzhydryl (6S,7R)-7-[[2-(2,2-dichloroacetyl)oxyimino-2-phenylacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 650.54 g/mol, XLogP of 4.91, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6S,7R)-7-[[2-(2,2-dichloroacetyl)oxyimino-2-phenylacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 88783882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).