2-(2-acetylsulfanyl-3-benzyl-4-oxoazetidin-1-yl)-2-(triphenyl-λ5-phosphanylidene)acetic acid

C32H28NO4PS — CID 23035766

IUPAC2-(2-acetylsulfanyl-3-benzyl-4-oxoazetidin-1-yl)-2-(triphenyl-λ5-phosphanylidene)acetic acid
SMILESCC(=O)SC1C(Cc2ccccc2)C(=O)N1C(C(=O)O)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H28NO4PS/c1-23(34)39-31-28(22-24-14-6-2-7-15-24)29(35)33(31)30(32(36)37)38(25-16-8-3-9-17-25,26-18-10-4-11-19-26)27-20-12-5-13-21-27/h2-21,28,31H,22H2,1H3,(H,36,37)
InChIKeyCUIKKRDCSRYSNA-UHFFFAOYSA-N
MW553.62 g/mol
LogP4.50
Rot. Bonds8

About 2-(2-acetylsulfanyl-3-benzyl-4-oxoazetidin-1-yl)-2-(triphenyl-λ5-phosphanylidene)acetic acid

2-(2-acetylsulfanyl-3-benzyl-4-oxoazetidin-1-yl)-2-(triphenyl-λ5-phosphanylidene)acetic acid (PubChem CID 23035766) has the molecular formula C32H28NO4PS and a molecular weight of 553.62 g/mol. Its IUPAC name is 2-(2-acetylsulfanyl-3-benzyl-4-oxoazetidin-1-yl)-2-(triphenyl-λ5-phosphanylidene)acetic acid.

Molecular Properties

Compound Name2-(2-acetylsulfanyl-3-benzyl-4-oxoazetidin-1-yl)-2-(triphenyl-λ5-phosphanylidene)acetic acid
PubChem CID23035766
Molecular FormulaC32H28NO4PS
Molecular Weight553.62 g/mol
Exact Mass553.15
IUPAC Name2-(2-acetylsulfanyl-3-benzyl-4-oxoazetidin-1-yl)-2-(triphenyl-λ5-phosphanylidene)acetic acid
SMILESCC(=O)SC1C(Cc2ccccc2)C(=O)N1C(C(=O)O)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H28NO4PS/c1-23(34)39-31-28(22-24-14-6-2-7-15-24)29(35)33(31)30(32(36)37)38(25-16-8-3-9-17-25,26-18-10-4-11-19-26)27-20-12-5-13-21-27/h2-21,28,31H,22H2,1H3,(H,36,37)
InChIKeyCUIKKRDCSRYSNA-UHFFFAOYSA-N
XLogP4.50
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.62
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-acetylsulfanyl-3-benzyl-4-oxoazetidin-1-yl)-2-(triphenyl-λ5-phosphanylidene)acetic acid?
The IUPAC name of 2-(2-acetylsulfanyl-3-benzyl-4-oxoazetidin-1-yl)-2-(triphenyl-λ5-phosphanylidene)acetic acid (CID 23035766) is 2-(2-acetylsulfanyl-3-benzyl-4-oxoazetidin-1-yl)-2-(triphenyl-λ5-phosphanylidene)acetic acid.
What is the SMILES notation for 2-(2-acetylsulfanyl-3-benzyl-4-oxoazetidin-1-yl)-2-(triphenyl-λ5-phosphanylidene)acetic acid?
The canonical SMILES for 2-(2-acetylsulfanyl-3-benzyl-4-oxoazetidin-1-yl)-2-(triphenyl-λ5-phosphanylidene)acetic acid is CC(=O)SC1C(Cc2ccccc2)C(=O)N1C(C(=O)O)=P(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-(2-acetylsulfanyl-3-benzyl-4-oxoazetidin-1-yl)-2-(triphenyl-λ5-phosphanylidene)acetic acid?
The InChIKey is CUIKKRDCSRYSNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28NO4PS/c1-23(34)39-31-28(22-24-14-6-2-7-15-24)29(35)33(31)30(32(36)37)38(25-16-8-3-9-17-25,26-18-10-4-11-19-26)27-20-12-5-13-21-27/h2-21,28,31H,22H2,1H3,(H,36,37).
What are the key properties of 2-(2-acetylsulfanyl-3-benzyl-4-oxoazetidin-1-yl)-2-(triphenyl-λ5-phosphanylidene)acetic acid?
2-(2-acetylsulfanyl-3-benzyl-4-oxoazetidin-1-yl)-2-(triphenyl-λ5-phosphanylidene)acetic acid has a molecular weight of 553.62 g/mol, XLogP of 4.50, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetylsulfanyl-3-benzyl-4-oxoazetidin-1-yl)-2-(triphenyl-λ5-phosphanylidene)acetic acid is sourced from PubChem (CID 23035766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).