(4-nitrophenyl)methyl 2-[(2R)-2-ethylsulfanylcarbothioylsulfanyl-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate

C33H29N2O5PS3 — CID 88696967

About (4-nitrophenyl)methyl 2-[(2R)-2-ethylsulfanylcarbothioylsulfanyl-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate

(4-nitrophenyl)methyl 2-[(2R)-2-ethylsulfanylcarbothioylsulfanyl-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate (PubChem CID 88696967) has the molecular formula C33H29N2O5PS3 and a molecular weight of 660.78 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 2-[(2R)-2-ethylsulfanylcarbothioylsulfanyl-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate.

Molecular Properties

• Compound Name: (4-nitrophenyl)methyl 2-[(2R)-2-ethylsulfanylcarbothioylsulfanyl-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
• PubChem CID: 88696967
• Molecular Formula: C33H29N2O5PS3
• Molecular Weight: 660.78 g/mol
• Exact Mass: 660.10
• IUPAC Name: (4-nitrophenyl)methyl 2-[(2R)-2-ethylsulfanylcarbothioylsulfanyl-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
• SMILES: CCSC(=S)S[C@@H]1CC(=O)N1C(C(=O)OCc1ccc([N+](=O)[O-])cc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C33H29N2O5PS3/c1-2-43-33(42)44-30-22-29(36)34(30)31(32(37)40-23-24-18-20-25(21-19-24)35(38)39)41(26-12-6-3-7-13-26,27-14-8-4-9-15-27)28-16-10-5-11-17-28/h3-21,30H,2,22-23H2,1H3/t30-/m1/s1
• InChIKey: LCZCOFCACLIMNN-SSEXGKCCSA-N
• XLogP: 6.09
• TPSA: 89.75 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.78
LogP ≤ 5	6.09
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 2-[(2R)-2-ethylsulfanylcarbothioylsulfanyl-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?

The IUPAC name of (4-nitrophenyl)methyl 2-[(2R)-2-ethylsulfanylcarbothioylsulfanyl-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate (CID 88696967) is (4-nitrophenyl)methyl 2-[(2R)-2-ethylsulfanylcarbothioylsulfanyl-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate.

What is the SMILES notation for (4-nitrophenyl)methyl 2-[(2R)-2-ethylsulfanylcarbothioylsulfanyl-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?

The canonical SMILES for (4-nitrophenyl)methyl 2-[(2R)-2-ethylsulfanylcarbothioylsulfanyl-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate is CCSC(=S)S[C@@H]1CC(=O)N1C(C(=O)OCc1ccc([N+](=O)[O-])cc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1.

What is the InChIKey of (4-nitrophenyl)methyl 2-[(2R)-2-ethylsulfanylcarbothioylsulfanyl-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?

The InChIKey is LCZCOFCACLIMNN-SSEXGKCCSA-N. The full InChI is InChI=1S/C33H29N2O5PS3/c1-2-43-33(42)44-30-22-29(36)34(30)31(32(37)40-23-24-18-20-25(21-19-24)35(38)39)41(26-12-6-3-7-13-26,27-14-8-4-9-15-27)28-16-10-5-11-17-28/h3-21,30H,2,22-23H2,1H3/t30-/m1/s1.

What are the key properties of (4-nitrophenyl)methyl 2-[(2R)-2-ethylsulfanylcarbothioylsulfanyl-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?

(4-nitrophenyl)methyl 2-[(2R)-2-ethylsulfanylcarbothioylsulfanyl-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate has a molecular weight of 660.78 g/mol, XLogP of 6.09, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl 2-[(2R)-2-ethylsulfanylcarbothioylsulfanyl-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate is sourced from PubChem (CID 88696967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).