benzyl 2-[2-(4-isocyanato-4-methoxy-2-sulfanylidenebut-3-enyl)-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate

C36H31N2O5PS — CID 173434949

About benzyl 2-[2-(4-isocyanato-4-methoxy-2-sulfanylidenebut-3-enyl)-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate

benzyl 2-[2-(4-isocyanato-4-methoxy-2-sulfanylidenebut-3-enyl)-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate (PubChem CID 173434949) has the molecular formula C36H31N2O5PS and a molecular weight of 634.69 g/mol. Its IUPAC name is benzyl 2-[2-(4-isocyanato-4-methoxy-2-sulfanylidenebut-3-enyl)-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate.

Molecular Properties

• Compound Name: benzyl 2-[2-(4-isocyanato-4-methoxy-2-sulfanylidenebut-3-enyl)-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
• PubChem CID: 173434949
• Molecular Formula: C36H31N2O5PS
• Molecular Weight: 634.69 g/mol
• Exact Mass: 634.17
• IUPAC Name: benzyl 2-[2-(4-isocyanato-4-methoxy-2-sulfanylidenebut-3-enyl)-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
• SMILES: COC(=CC(=S)CC1CC(=O)N1C(C(=O)OCc1ccccc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1)N=C=O
• InChI: InChI=1S/C36H31N2O5PS/c1-42-33(37-26-39)24-32(45)22-28-23-34(40)38(28)35(36(41)43-25-27-14-6-2-7-15-27)44(29-16-8-3-9-17-29,30-18-10-4-11-19-30)31-20-12-5-13-21-31/h2-21,24,28H,22-23,25H2,1H3
• InChIKey: KCTVLTSRWIGQSC-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 85.27 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.69
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[2-(4-isocyanato-4-methoxy-2-sulfanylidenebut-3-enyl)-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?

The IUPAC name of benzyl 2-[2-(4-isocyanato-4-methoxy-2-sulfanylidenebut-3-enyl)-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate (CID 173434949) is benzyl 2-[2-(4-isocyanato-4-methoxy-2-sulfanylidenebut-3-enyl)-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate.

What is the SMILES notation for benzyl 2-[2-(4-isocyanato-4-methoxy-2-sulfanylidenebut-3-enyl)-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?

The canonical SMILES for benzyl 2-[2-(4-isocyanato-4-methoxy-2-sulfanylidenebut-3-enyl)-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate is COC(=CC(=S)CC1CC(=O)N1C(C(=O)OCc1ccccc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1)N=C=O.

What is the InChIKey of benzyl 2-[2-(4-isocyanato-4-methoxy-2-sulfanylidenebut-3-enyl)-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?

The InChIKey is KCTVLTSRWIGQSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31N2O5PS/c1-42-33(37-26-39)24-32(45)22-28-23-34(40)38(28)35(36(41)43-25-27-14-6-2-7-15-27)44(29-16-8-3-9-17-29,30-18-10-4-11-19-30)31-20-12-5-13-21-31/h2-21,24,28H,22-23,25H2,1H3.

What are the key properties of benzyl 2-[2-(4-isocyanato-4-methoxy-2-sulfanylidenebut-3-enyl)-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?

benzyl 2-[2-(4-isocyanato-4-methoxy-2-sulfanylidenebut-3-enyl)-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate has a molecular weight of 634.69 g/mol, XLogP of 5.04, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[2-(4-isocyanato-4-methoxy-2-sulfanylidenebut-3-enyl)-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate is sourced from PubChem (CID 173434949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).