prop-2-enyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(2R)-1-[7-(1-methoxy-1-pyridin-3-ylethyl)imidazo[5,1-b][1,3]thiazol-2-yl]-1-oxopropan-2-yl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate

C50H57N4O6PSSi — CID 59760289

About prop-2-enyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(2R)-1-[7-(1-methoxy-1-pyridin-3-ylethyl)imidazo[5,1-b][1,3]thiazol-2-yl]-1-oxopropan-2-yl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate

prop-2-enyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(2R)-1-[7-(1-methoxy-1-pyridin-3-ylethyl)imidazo[5,1-b][1,3]thiazol-2-yl]-1-oxopropan-2-yl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate (PubChem CID 59760289) has the molecular formula C50H57N4O6PSSi and a molecular weight of 901.16 g/mol. Its IUPAC name is prop-2-enyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(2R)-1-[7-(1-methoxy-1-pyridin-3-ylethyl)imidazo[5,1-b][1,3]thiazol-2-yl]-1-oxopropan-2-yl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate.

Molecular Properties

• Compound Name: prop-2-enyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(2R)-1-[7-(1-methoxy-1-pyridin-3-ylethyl)imidazo[5,1-b][1,3]thiazol-2-yl]-1-oxopropan-2-yl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
• PubChem CID: 59760289
• Molecular Formula: C50H57N4O6PSSi
• Molecular Weight: 901.16 g/mol
• Exact Mass: 900.35
• IUPAC Name: prop-2-enyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(2R)-1-[7-(1-methoxy-1-pyridin-3-ylethyl)imidazo[5,1-b][1,3]thiazol-2-yl]-1-oxopropan-2-yl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
• SMILES: C=CCOC(=O)C(N1C(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H]1[C@@H](C)C(=O)c1cn2cnc(C(C)(OC)c3cccnc3)c2s1)=P(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C50H57N4O6PSSi/c1-11-30-59-48(57)46(61(37-23-15-12-16-24-37,38-25-17-13-18-26-38)39-27-19-14-20-28-39)54-42(41(45(54)56)35(3)60-63(9,10)49(4,5)6)34(2)43(55)40-32-53-33-52-44(47(53)62-40)50(7,58-8)36-22-21-29-51-31-36/h11-29,31-35,41-42H,1,30H2,2-10H3/t34-,35-,41-,42-,50?/m1/s1
• InChIKey: KRSVSSYDSGQERP-TUAGVQLSSA-N
• XLogP: 8.61
• TPSA: 112.33 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	901.16
LogP ≤ 5	8.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(2R)-1-[7-(1-methoxy-1-pyridin-3-ylethyl)imidazo[5,1-b][1,3]thiazol-2-yl]-1-oxopropan-2-yl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?

The IUPAC name of prop-2-enyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(2R)-1-[7-(1-methoxy-1-pyridin-3-ylethyl)imidazo[5,1-b][1,3]thiazol-2-yl]-1-oxopropan-2-yl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate (CID 59760289) is prop-2-enyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(2R)-1-[7-(1-methoxy-1-pyridin-3-ylethyl)imidazo[5,1-b][1,3]thiazol-2-yl]-1-oxopropan-2-yl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate.

What is the SMILES notation for prop-2-enyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(2R)-1-[7-(1-methoxy-1-pyridin-3-ylethyl)imidazo[5,1-b][1,3]thiazol-2-yl]-1-oxopropan-2-yl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?

The canonical SMILES for prop-2-enyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(2R)-1-[7-(1-methoxy-1-pyridin-3-ylethyl)imidazo[5,1-b][1,3]thiazol-2-yl]-1-oxopropan-2-yl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate is C=CCOC(=O)C(N1C(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H]1[C@@H](C)C(=O)c1cn2cnc(C(C)(OC)c3cccnc3)c2s1)=P(c1ccccc1)(c1ccccc1)c1ccccc1.

What is the InChIKey of prop-2-enyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(2R)-1-[7-(1-methoxy-1-pyridin-3-ylethyl)imidazo[5,1-b][1,3]thiazol-2-yl]-1-oxopropan-2-yl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?

The InChIKey is KRSVSSYDSGQERP-TUAGVQLSSA-N. The full InChI is InChI=1S/C50H57N4O6PSSi/c1-11-30-59-48(57)46(61(37-23-15-12-16-24-37,38-25-17-13-18-26-38)39-27-19-14-20-28-39)54-42(41(45(54)56)35(3)60-63(9,10)49(4,5)6)34(2)43(55)40-32-53-33-52-44(47(53)62-40)50(7,58-8)36-22-21-29-51-31-36/h11-29,31-35,41-42H,1,30H2,2-10H3/t34-,35-,41-,42-,50?/m1/s1.

What are the key properties of prop-2-enyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(2R)-1-[7-(1-methoxy-1-pyridin-3-ylethyl)imidazo[5,1-b][1,3]thiazol-2-yl]-1-oxopropan-2-yl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate?

prop-2-enyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(2R)-1-[7-(1-methoxy-1-pyridin-3-ylethyl)imidazo[5,1-b][1,3]thiazol-2-yl]-1-oxopropan-2-yl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate has a molecular weight of 901.16 g/mol, XLogP of 8.61, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[(2R)-1-[7-(1-methoxy-1-pyridin-3-ylethyl)imidazo[5,1-b][1,3]thiazol-2-yl]-1-oxopropan-2-yl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate is sourced from PubChem (CID 59760289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).