benzhydryl (2S,5R)-6-(3,3-difluoro-2-oxo-1-pyridin-2-ylpropylidene)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C29H24F2N2O6S — CID 90891065

About benzhydryl (2S,5R)-6-(3,3-difluoro-2-oxo-1-pyridin-2-ylpropylidene)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

benzhydryl (2S,5R)-6-(3,3-difluoro-2-oxo-1-pyridin-2-ylpropylidene)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 90891065) has the molecular formula C29H24F2N2O6S and a molecular weight of 566.58 g/mol. Its IUPAC name is benzhydryl (2S,5R)-6-(3,3-difluoro-2-oxo-1-pyridin-2-ylpropylidene)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (2S,5R)-6-(3,3-difluoro-2-oxo-1-pyridin-2-ylpropylidene)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• PubChem CID: 90891065
• Molecular Formula: C29H24F2N2O6S
• Molecular Weight: 566.58 g/mol
• Exact Mass: 566.13
• IUPAC Name: benzhydryl (2S,5R)-6-(3,3-difluoro-2-oxo-1-pyridin-2-ylpropylidene)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• SMILES: CC1(C)[C@H](C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)C(=C(C(=O)C(F)F)c3ccccn3)[C@H]2S1(=O)=O
• InChI: InChI=1S/C29H24F2N2O6S/c1-29(2)24(28(36)39-23(17-11-5-3-6-12-17)18-13-7-4-8-14-18)33-26(35)21(27(33)40(29,37)38)20(22(34)25(30)31)19-15-9-10-16-32-19/h3-16,23-25,27H,1-2H3/t24-,27+/m0/s1
• InChIKey: IMBCVELGQFFJSJ-RPLLCQBOSA-N
• XLogP: 3.75
• TPSA: 110.71 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.58
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzhydryl (2S,5R)-6-(3,3-difluoro-2-oxo-1-pyridin-2-ylpropylidene)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The IUPAC name of benzhydryl (2S,5R)-6-(3,3-difluoro-2-oxo-1-pyridin-2-ylpropylidene)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 90891065) is benzhydryl (2S,5R)-6-(3,3-difluoro-2-oxo-1-pyridin-2-ylpropylidene)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

What is the SMILES notation for benzhydryl (2S,5R)-6-(3,3-difluoro-2-oxo-1-pyridin-2-ylpropylidene)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The canonical SMILES for benzhydryl (2S,5R)-6-(3,3-difluoro-2-oxo-1-pyridin-2-ylpropylidene)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC1(C)[C@H](C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)C(=C(C(=O)C(F)F)c3ccccn3)[C@H]2S1(=O)=O.

What is the InChIKey of benzhydryl (2S,5R)-6-(3,3-difluoro-2-oxo-1-pyridin-2-ylpropylidene)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The InChIKey is IMBCVELGQFFJSJ-RPLLCQBOSA-N. The full InChI is InChI=1S/C29H24F2N2O6S/c1-29(2)24(28(36)39-23(17-11-5-3-6-12-17)18-13-7-4-8-14-18)33-26(35)21(27(33)40(29,37)38)20(22(34)25(30)31)19-15-9-10-16-32-19/h3-16,23-25,27H,1-2H3/t24-,27+/m0/s1.

What are the key properties of benzhydryl (2S,5R)-6-(3,3-difluoro-2-oxo-1-pyridin-2-ylpropylidene)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

benzhydryl (2S,5R)-6-(3,3-difluoro-2-oxo-1-pyridin-2-ylpropylidene)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 566.58 g/mol, XLogP of 3.75, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (2S,5R)-6-(3,3-difluoro-2-oxo-1-pyridin-2-ylpropylidene)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 90891065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).