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

C28H37N3O6S2Si — CID 11767204

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

prop-2-enyl (4R,5S,6S)-4-methyl-7-oxo-3-[[4-(1-prop-2-enoxycarbonyl-3,6-dihydro-2H-pyridin-3-yl)-1,3-thiazol-2-yl]sulfanyl]-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 11767204) has the molecular formula C28H37N3O6S2Si and a molecular weight of 603.84 g/mol. Its IUPAC name is prop-2-enyl (4R,5S,6S)-4-methyl-7-oxo-3-[[4-(1-prop-2-enoxycarbonyl-3,6-dihydro-2H-pyridin-3-yl)-1,3-thiazol-2-yl]sulfanyl]-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl (4R,5S,6S)-4-methyl-7-oxo-3-[[4-(1-prop-2-enoxycarbonyl-3,6-dihydro-2H-pyridin-3-yl)-1,3-thiazol-2-yl]sulfanyl]-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 11767204
• Molecular Formula: C28H37N3O6S2Si
• Molecular Weight: 603.84 g/mol
• Exact Mass: 603.19
• IUPAC Name: prop-2-enyl (4R,5S,6S)-4-methyl-7-oxo-3-[[4-(1-prop-2-enoxycarbonyl-3,6-dihydro-2H-pyridin-3-yl)-1,3-thiazol-2-yl]sulfanyl]-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• SMILES: C=CCOC(=O)C1=C(Sc2nc(C3C=CCN(C(=O)OCC=C)C3)cs2)[C@H](C)[C@@H]2[C@@H]([C@@H](C)O[Si](C)(C)C)C(=O)N12
• InChI: InChI=1S/C28H37N3O6S2Si/c1-8-13-35-26(33)23-24(17(3)22-21(25(32)31(22)23)18(4)37-40(5,6)7)39-27-29-20(16-38-27)19-11-10-12-30(15-19)28(34)36-14-9-2/h8-11,16-19,21-22H,1-2,12-15H2,3-7H3/t17-,18-,19?,21-,22-/m1/s1
• InChIKey: YIUADWYZGLEMGG-OKWQMDLYSA-N
• XLogP: 5.17
• TPSA: 98.27 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.84
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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)-4-methyl-7-oxo-3-[[4-(1-prop-2-enoxycarbonyl-3,6-dihydro-2H-pyridin-3-yl)-1,3-thiazol-2-yl]sulfanyl]-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The IUPAC name of prop-2-enyl (4R,5S,6S)-4-methyl-7-oxo-3-[[4-(1-prop-2-enoxycarbonyl-3,6-dihydro-2H-pyridin-3-yl)-1,3-thiazol-2-yl]sulfanyl]-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 11767204) is prop-2-enyl (4R,5S,6S)-4-methyl-7-oxo-3-[[4-(1-prop-2-enoxycarbonyl-3,6-dihydro-2H-pyridin-3-yl)-1,3-thiazol-2-yl]sulfanyl]-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)-4-methyl-7-oxo-3-[[4-(1-prop-2-enoxycarbonyl-3,6-dihydro-2H-pyridin-3-yl)-1,3-thiazol-2-yl]sulfanyl]-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The canonical SMILES for prop-2-enyl (4R,5S,6S)-4-methyl-7-oxo-3-[[4-(1-prop-2-enoxycarbonyl-3,6-dihydro-2H-pyridin-3-yl)-1,3-thiazol-2-yl]sulfanyl]-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C=CCOC(=O)C1=C(Sc2nc(C3C=CCN(C(=O)OCC=C)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)-4-methyl-7-oxo-3-[[4-(1-prop-2-enoxycarbonyl-3,6-dihydro-2H-pyridin-3-yl)-1,3-thiazol-2-yl]sulfanyl]-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The InChIKey is YIUADWYZGLEMGG-OKWQMDLYSA-N. The full InChI is InChI=1S/C28H37N3O6S2Si/c1-8-13-35-26(33)23-24(17(3)22-21(25(32)31(22)23)18(4)37-40(5,6)7)39-27-29-20(16-38-27)19-11-10-12-30(15-19)28(34)36-14-9-2/h8-11,16-19,21-22H,1-2,12-15H2,3-7H3/t17-,18-,19?,21-,22-/m1/s1.

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

prop-2-enyl (4R,5S,6S)-4-methyl-7-oxo-3-[[4-(1-prop-2-enoxycarbonyl-3,6-dihydro-2H-pyridin-3-yl)-1,3-thiazol-2-yl]sulfanyl]-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 603.84 g/mol, XLogP of 5.17, 11 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)-4-methyl-7-oxo-3-[[4-(1-prop-2-enoxycarbonyl-3,6-dihydro-2H-pyridin-3-yl)-1,3-thiazol-2-yl]sulfanyl]-6-[(1R)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 11767204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).