[7-[(2R)-3-azido-2-triethylsilyloxypropyl]sulfanylimidazo[5,1-b][1,3]thiazol-2-yl] (5R)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C24H34N6O5S2Si — CID 150786122

IUPAC[7-[(2R)-3-azido-2-triethylsilyloxypropyl]sulfanylimidazo[5,1-b][1,3]thiazol-2-yl] (5R)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCC[Si](CC)(CC)O[C@H](CN=[N+]=[N-])CSc1ncn2cc(OC(=O)C3=CC(C)[C@@H]4C([C@@H](C)O)C(=O)N34)sc12
InChIInChI=1S/C24H34N6O5S2Si/c1-6-38(7-2,8-3)35-16(10-27-28-25)12-36-21-23-29(13-26-21)11-18(37-23)34-24(33)17-9-14(4)20-19(15(5)31)22(32)30(17)20/h9,11,13-16,19-20,31H,6-8,10,12H2,1-5H3/t14?,15-,16-,19?,20-/m1/s1
InChIKeyKCWSNBOINXLLMI-MLYWPQLKSA-N
MW578.79 g/mol
LogP4.84
Rot. Bonds13

About [7-[(2R)-3-azido-2-triethylsilyloxypropyl]sulfanylimidazo[5,1-b][1,3]thiazol-2-yl] (5R)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

[7-[(2R)-3-azido-2-triethylsilyloxypropyl]sulfanylimidazo[5,1-b][1,3]thiazol-2-yl] (5R)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 150786122) has the molecular formula C24H34N6O5S2Si and a molecular weight of 578.79 g/mol. Its IUPAC name is [7-[(2R)-3-azido-2-triethylsilyloxypropyl]sulfanylimidazo[5,1-b][1,3]thiazol-2-yl] (5R)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Name[7-[(2R)-3-azido-2-triethylsilyloxypropyl]sulfanylimidazo[5,1-b][1,3]thiazol-2-yl] (5R)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID150786122
Molecular FormulaC24H34N6O5S2Si
Molecular Weight578.79 g/mol
Exact Mass578.18
IUPAC Name[7-[(2R)-3-azido-2-triethylsilyloxypropyl]sulfanylimidazo[5,1-b][1,3]thiazol-2-yl] (5R)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCC[Si](CC)(CC)O[C@H](CN=[N+]=[N-])CSc1ncn2cc(OC(=O)C3=CC(C)[C@@H]4C([C@@H](C)O)C(=O)N34)sc12
InChIInChI=1S/C24H34N6O5S2Si/c1-6-38(7-2,8-3)35-16(10-27-28-25)12-36-21-23-29(13-26-21)11-18(37-23)34-24(33)17-9-14(4)20-19(15(5)31)22(32)30(17)20/h9,11,13-16,19-20,31H,6-8,10,12H2,1-5H3/t14?,15-,16-,19?,20-/m1/s1
InChIKeyKCWSNBOINXLLMI-MLYWPQLKSA-N
XLogP4.84
TPSA142.13 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.79
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [7-[(2R)-3-azido-2-triethylsilyloxypropyl]sulfanylimidazo[5,1-b][1,3]thiazol-2-yl] (5R)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of [7-[(2R)-3-azido-2-triethylsilyloxypropyl]sulfanylimidazo[5,1-b][1,3]thiazol-2-yl] (5R)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 150786122) is [7-[(2R)-3-azido-2-triethylsilyloxypropyl]sulfanylimidazo[5,1-b][1,3]thiazol-2-yl] (5R)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for [7-[(2R)-3-azido-2-triethylsilyloxypropyl]sulfanylimidazo[5,1-b][1,3]thiazol-2-yl] (5R)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for [7-[(2R)-3-azido-2-triethylsilyloxypropyl]sulfanylimidazo[5,1-b][1,3]thiazol-2-yl] (5R)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is CC[Si](CC)(CC)O[C@H](CN=[N+]=[N-])CSc1ncn2cc(OC(=O)C3=CC(C)[C@@H]4C([C@@H](C)O)C(=O)N34)sc12.
What is the InChIKey of [7-[(2R)-3-azido-2-triethylsilyloxypropyl]sulfanylimidazo[5,1-b][1,3]thiazol-2-yl] (5R)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is KCWSNBOINXLLMI-MLYWPQLKSA-N. The full InChI is InChI=1S/C24H34N6O5S2Si/c1-6-38(7-2,8-3)35-16(10-27-28-25)12-36-21-23-29(13-26-21)11-18(37-23)34-24(33)17-9-14(4)20-19(15(5)31)22(32)30(17)20/h9,11,13-16,19-20,31H,6-8,10,12H2,1-5H3/t14?,15-,16-,19?,20-/m1/s1.
What are the key properties of [7-[(2R)-3-azido-2-triethylsilyloxypropyl]sulfanylimidazo[5,1-b][1,3]thiazol-2-yl] (5R)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
[7-[(2R)-3-azido-2-triethylsilyloxypropyl]sulfanylimidazo[5,1-b][1,3]thiazol-2-yl] (5R)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 578.79 g/mol, XLogP of 4.84, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[(2R)-3-azido-2-triethylsilyloxypropyl]sulfanylimidazo[5,1-b][1,3]thiazol-2-yl] (5R)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 150786122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).