(4-nitrophenyl)methyl 2-[(2S)-2-[3-(dimethylamino)benzoyl]sulfanyl-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate

C39H34N3O6PS — CID 88697184

About (4-nitrophenyl)methyl 2-[(2S)-2-[3-(dimethylamino)benzoyl]sulfanyl-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate

(4-nitrophenyl)methyl 2-[(2S)-2-[3-(dimethylamino)benzoyl]sulfanyl-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate (PubChem CID 88697184) has the molecular formula C39H34N3O6PS and a molecular weight of 703.76 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 2-[(2S)-2-[3-(dimethylamino)benzoyl]sulfanyl-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate.

Molecular Properties

• Compound Name: (4-nitrophenyl)methyl 2-[(2S)-2-[3-(dimethylamino)benzoyl]sulfanyl-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
• PubChem CID: 88697184
• Molecular Formula: C39H34N3O6PS
• Molecular Weight: 703.76 g/mol
• Exact Mass: 703.19
• IUPAC Name: (4-nitrophenyl)methyl 2-[(2S)-2-[3-(dimethylamino)benzoyl]sulfanyl-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
• SMILES: CN(C)c1cccc(C(=O)S[C@H]2CC(=O)N2C(C(=O)OCc2ccc([N+](=O)[O-])cc2)=P(c2ccccc2)(c2ccccc2)c2ccccc2)c1
• InChI: InChI=1S/C39H34N3O6PS/c1-40(2)31-14-12-13-29(25-31)39(45)50-36-26-35(43)41(36)37(38(44)48-27-28-21-23-30(24-22-28)42(46)47)49(32-15-6-3-7-16-32,33-17-8-4-9-18-33)34-19-10-5-11-20-34/h3-25,36H,26-27H2,1-2H3/t36-/m0/s1
• InChIKey: ZHHJDYCKKCCJBE-BHVANESWSA-N
• XLogP: 5.96
• TPSA: 110.06 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.76
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 2-[(2S)-2-[3-(dimethylamino)benzoyl]sulfanyl-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?

The IUPAC name of (4-nitrophenyl)methyl 2-[(2S)-2-[3-(dimethylamino)benzoyl]sulfanyl-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate (CID 88697184) is (4-nitrophenyl)methyl 2-[(2S)-2-[3-(dimethylamino)benzoyl]sulfanyl-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate.

What is the SMILES notation for (4-nitrophenyl)methyl 2-[(2S)-2-[3-(dimethylamino)benzoyl]sulfanyl-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?

The canonical SMILES for (4-nitrophenyl)methyl 2-[(2S)-2-[3-(dimethylamino)benzoyl]sulfanyl-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate is CN(C)c1cccc(C(=O)S[C@H]2CC(=O)N2C(C(=O)OCc2ccc([N+](=O)[O-])cc2)=P(c2ccccc2)(c2ccccc2)c2ccccc2)c1.

What is the InChIKey of (4-nitrophenyl)methyl 2-[(2S)-2-[3-(dimethylamino)benzoyl]sulfanyl-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?

The InChIKey is ZHHJDYCKKCCJBE-BHVANESWSA-N. The full InChI is InChI=1S/C39H34N3O6PS/c1-40(2)31-14-12-13-29(25-31)39(45)50-36-26-35(43)41(36)37(38(44)48-27-28-21-23-30(24-22-28)42(46)47)49(32-15-6-3-7-16-32,33-17-8-4-9-18-33)34-19-10-5-11-20-34/h3-25,36H,26-27H2,1-2H3/t36-/m0/s1.

What are the key properties of (4-nitrophenyl)methyl 2-[(2S)-2-[3-(dimethylamino)benzoyl]sulfanyl-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?

(4-nitrophenyl)methyl 2-[(2S)-2-[3-(dimethylamino)benzoyl]sulfanyl-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate has a molecular weight of 703.76 g/mol, XLogP of 5.96, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl 2-[(2S)-2-[3-(dimethylamino)benzoyl]sulfanyl-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate is sourced from PubChem (CID 88697184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).