prop-2-enyl (4R,5S,6S)-3-[[4-[(2S)-2-(chloromethyl)-1-prop-2-enoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl]-1,3-thiazol-2-yl]sulfanyl]-4-methyl-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C29H38ClN3O6S2Si — CID 86592511

About prop-2-enyl (4R,5S,6S)-3-[[4-[(2S)-2-(chloromethyl)-1-prop-2-enoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl]-1,3-thiazol-2-yl]sulfanyl]-4-methyl-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

prop-2-enyl (4R,5S,6S)-3-[[4-[(2S)-2-(chloromethyl)-1-prop-2-enoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl]-1,3-thiazol-2-yl]sulfanyl]-4-methyl-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 86592511) has the molecular formula C29H38ClN3O6S2Si and a molecular weight of 652.31 g/mol. Its IUPAC name is prop-2-enyl (4R,5S,6S)-3-[[4-[(2S)-2-(chloromethyl)-1-prop-2-enoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl]-1,3-thiazol-2-yl]sulfanyl]-4-methyl-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl (4R,5S,6S)-3-[[4-[(2S)-2-(chloromethyl)-1-prop-2-enoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl]-1,3-thiazol-2-yl]sulfanyl]-4-methyl-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 86592511
• Molecular Formula: C29H38ClN3O6S2Si
• Molecular Weight: 652.31 g/mol
• Exact Mass: 651.17
• IUPAC Name: prop-2-enyl (4R,5S,6S)-3-[[4-[(2S)-2-(chloromethyl)-1-prop-2-enoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl]-1,3-thiazol-2-yl]sulfanyl]-4-methyl-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• SMILES: C=CCOC(=O)C1=C(Sc2nc(C3=CCN(C(=O)OCC=C)[C@H](CCl)C3)cs2)[C@H](C)[C@@H]2[C@@H]([C@@H](C)O[Si](C)(C)C)C(=O)N12
• InChI: InChI=1S/C29H38ClN3O6S2Si/c1-8-12-37-27(35)24-25(17(3)23-22(26(34)33(23)24)18(4)39-42(5,6)7)41-28-31-21(16-40-28)19-10-11-32(20(14-19)15-30)29(36)38-13-9-2/h8-10,16-18,20,22-23H,1-2,11-15H2,3-7H3/t17-,18-,20+,22-,23-/m1/s1
• InChIKey: YSTQKIYKOJICFG-WXRDQJQYSA-N
• XLogP: 5.91
• TPSA: 98.27 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.31
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (4R,5S,6S)-3-[[4-[(2S)-2-(chloromethyl)-1-prop-2-enoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl]-1,3-thiazol-2-yl]sulfanyl]-4-methyl-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The IUPAC name of prop-2-enyl (4R,5S,6S)-3-[[4-[(2S)-2-(chloromethyl)-1-prop-2-enoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl]-1,3-thiazol-2-yl]sulfanyl]-4-methyl-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 86592511) is prop-2-enyl (4R,5S,6S)-3-[[4-[(2S)-2-(chloromethyl)-1-prop-2-enoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl]-1,3-thiazol-2-yl]sulfanyl]-4-methyl-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

What is the SMILES notation for prop-2-enyl (4R,5S,6S)-3-[[4-[(2S)-2-(chloromethyl)-1-prop-2-enoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl]-1,3-thiazol-2-yl]sulfanyl]-4-methyl-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The canonical SMILES for prop-2-enyl (4R,5S,6S)-3-[[4-[(2S)-2-(chloromethyl)-1-prop-2-enoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl]-1,3-thiazol-2-yl]sulfanyl]-4-methyl-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C=CCOC(=O)C1=C(Sc2nc(C3=CCN(C(=O)OCC=C)[C@H](CCl)C3)cs2)[C@H](C)[C@@H]2[C@@H]([C@@H](C)O[Si](C)(C)C)C(=O)N12.

What is the InChIKey of prop-2-enyl (4R,5S,6S)-3-[[4-[(2S)-2-(chloromethyl)-1-prop-2-enoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl]-1,3-thiazol-2-yl]sulfanyl]-4-methyl-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The InChIKey is YSTQKIYKOJICFG-WXRDQJQYSA-N. The full InChI is InChI=1S/C29H38ClN3O6S2Si/c1-8-12-37-27(35)24-25(17(3)23-22(26(34)33(23)24)18(4)39-42(5,6)7)41-28-31-21(16-40-28)19-10-11-32(20(14-19)15-30)29(36)38-13-9-2/h8-10,16-18,20,22-23H,1-2,11-15H2,3-7H3/t17-,18-,20+,22-,23-/m1/s1.

What are the key properties of prop-2-enyl (4R,5S,6S)-3-[[4-[(2S)-2-(chloromethyl)-1-prop-2-enoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl]-1,3-thiazol-2-yl]sulfanyl]-4-methyl-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

prop-2-enyl (4R,5S,6S)-3-[[4-[(2S)-2-(chloromethyl)-1-prop-2-enoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl]-1,3-thiazol-2-yl]sulfanyl]-4-methyl-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 652.31 g/mol, XLogP of 5.91, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (4R,5S,6S)-3-[[4-[(2S)-2-(chloromethyl)-1-prop-2-enoxycarbonyl-3,6-dihydro-2H-pyridin-4-yl]-1,3-thiazol-2-yl]sulfanyl]-4-methyl-7-oxo-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 86592511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).