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

C32H27Cl2N3O6S2 — CID 88784007

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

benzhydryl (6R,7R)-7-[[(2E)-2-(2,2-dichloroacetyl)oxyimino-2-phenylacetyl]amino]-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 88784007) has the molecular formula C32H27Cl2N3O6S2 and a molecular weight of 684.62 g/mol. Its IUPAC name is benzhydryl (6R,7R)-7-[[(2E)-2-(2,2-dichloroacetyl)oxyimino-2-phenylacetyl]amino]-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6R,7R)-7-[[(2E)-2-(2,2-dichloroacetyl)oxyimino-2-phenylacetyl]amino]-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 88784007
• Molecular Formula: C32H27Cl2N3O6S2
• Molecular Weight: 684.62 g/mol
• Exact Mass: 683.07
• IUPAC Name: benzhydryl (6R,7R)-7-[[(2E)-2-(2,2-dichloroacetyl)oxyimino-2-phenylacetyl]amino]-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CSCC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](NC(=O)/C(=N/OC(=O)C(Cl)Cl)c3ccccc3)[C@H]2SC1
• InChI: InChI=1S/C32H27Cl2N3O6S2/c1-44-17-22-18-45-30-24(35-28(38)23(19-11-5-2-6-12-19)36-43-32(41)27(33)34)29(39)37(30)25(22)31(40)42-26(20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2-16,24,26-27,30H,17-18H2,1H3,(H,35,38)/b36-23+/t24-,30-/m1/s1
• InChIKey: JUWMKKWQGSBTOY-HCBDQACASA-N
• XLogP: 5.09
• TPSA: 114.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.62
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of benzhydryl (6R,7R)-7-[[(2E)-2-(2,2-dichloroacetyl)oxyimino-2-phenylacetyl]amino]-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 88784007) is benzhydryl (6R,7R)-7-[[(2E)-2-(2,2-dichloroacetyl)oxyimino-2-phenylacetyl]amino]-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

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

The canonical SMILES for benzhydryl (6R,7R)-7-[[(2E)-2-(2,2-dichloroacetyl)oxyimino-2-phenylacetyl]amino]-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CSCC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](NC(=O)/C(=N/OC(=O)C(Cl)Cl)c3ccccc3)[C@H]2SC1.

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

The InChIKey is JUWMKKWQGSBTOY-HCBDQACASA-N. The full InChI is InChI=1S/C32H27Cl2N3O6S2/c1-44-17-22-18-45-30-24(35-28(38)23(19-11-5-2-6-12-19)36-43-32(41)27(33)34)29(39)37(30)25(22)31(40)42-26(20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2-16,24,26-27,30H,17-18H2,1H3,(H,35,38)/b36-23+/t24-,30-/m1/s1.

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

benzhydryl (6R,7R)-7-[[(2E)-2-(2,2-dichloroacetyl)oxyimino-2-phenylacetyl]amino]-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 684.62 g/mol, XLogP of 5.09, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R,7R)-7-[[(2E)-2-(2,2-dichloroacetyl)oxyimino-2-phenylacetyl]amino]-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 88784007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).