prop-2-enyl (4R,5S,6S)-3-[[4-[(2R)-2-(chloromethyl)-1-methyl-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

C26H36ClN3O4S2Si — CID 58781957

IUPACprop-2-enyl (4R,5S,6S)-3-[[4-[(2R)-2-(chloromethyl)-1-methyl-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
SMILESC=CCOC(=O)C1=C(Sc2nc(C3=CCN(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
InChIInChI=1S/C26H36ClN3O4S2Si/c1-8-11-33-25(32)22-23(15(2)21-20(24(31)30(21)22)16(3)34-37(5,6)7)36-26-28-19(14-35-26)17-9-10-29(4)18(12-17)13-27/h8-9,14-16,18,20-21H,1,10-13H2,2-7H3/t15-,16-,18-,20-,21-/m1/s1
InChIKeyWIUSDACPEUVEIE-BQLRMLCTSA-N
MW582.26 g/mol
LogP5.22
Rot. Bonds10

About prop-2-enyl (4R,5S,6S)-3-[[4-[(2R)-2-(chloromethyl)-1-methyl-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-[(2R)-2-(chloromethyl)-1-methyl-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 58781957) has the molecular formula C26H36ClN3O4S2Si and a molecular weight of 582.26 g/mol. Its IUPAC name is prop-2-enyl (4R,5S,6S)-3-[[4-[(2R)-2-(chloromethyl)-1-methyl-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 Nameprop-2-enyl (4R,5S,6S)-3-[[4-[(2R)-2-(chloromethyl)-1-methyl-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 CID58781957
Molecular FormulaC26H36ClN3O4S2Si
Molecular Weight582.26 g/mol
Exact Mass581.16
IUPAC Nameprop-2-enyl (4R,5S,6S)-3-[[4-[(2R)-2-(chloromethyl)-1-methyl-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
SMILESC=CCOC(=O)C1=C(Sc2nc(C3=CCN(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
InChIInChI=1S/C26H36ClN3O4S2Si/c1-8-11-33-25(32)22-23(15(2)21-20(24(31)30(21)22)16(3)34-37(5,6)7)36-26-28-19(14-35-26)17-9-10-29(4)18(12-17)13-27/h8-9,14-16,18,20-21H,1,10-13H2,2-7H3/t15-,16-,18-,20-,21-/m1/s1
InChIKeyWIUSDACPEUVEIE-BQLRMLCTSA-N
XLogP5.22
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.26
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (4R,5S,6S)-3-[[4-[(2R)-2-(chloromethyl)-1-methyl-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-[(2R)-2-(chloromethyl)-1-methyl-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 58781957) is prop-2-enyl (4R,5S,6S)-3-[[4-[(2R)-2-(chloromethyl)-1-methyl-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-[(2R)-2-(chloromethyl)-1-methyl-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-[(2R)-2-(chloromethyl)-1-methyl-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)[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-[(2R)-2-(chloromethyl)-1-methyl-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 WIUSDACPEUVEIE-BQLRMLCTSA-N. The full InChI is InChI=1S/C26H36ClN3O4S2Si/c1-8-11-33-25(32)22-23(15(2)21-20(24(31)30(21)22)16(3)34-37(5,6)7)36-26-28-19(14-35-26)17-9-10-29(4)18(12-17)13-27/h8-9,14-16,18,20-21H,1,10-13H2,2-7H3/t15-,16-,18-,20-,21-/m1/s1.
What are the key properties of prop-2-enyl (4R,5S,6S)-3-[[4-[(2R)-2-(chloromethyl)-1-methyl-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-[(2R)-2-(chloromethyl)-1-methyl-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 582.26 g/mol, XLogP of 5.22, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (4R,5S,6S)-3-[[4-[(2R)-2-(chloromethyl)-1-methyl-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 58781957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).