2,2-dimethylpropanoyloxymethyl (5R,6S)-3-(7-acetylimidazo[5,1-b][1,3]thiazol-3-yl)-6-(2-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C22H25N3O7S — CID 91062450

IUPAC2,2-dimethylpropanoyloxymethyl (5R,6S)-3-(7-acetylimidazo[5,1-b][1,3]thiazol-3-yl)-6-(2-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCC(=O)c1ncn2c(C3=C(C(=O)OCOC(=O)C(C)(C)C)N4C(=O)[C@@H](CCO)[C@H]4C3)csc12
InChIInChI=1S/C22H25N3O7S/c1-11(27)16-19-24(9-23-16)15(8-33-19)13-7-14-12(5-6-26)18(28)25(14)17(13)20(29)31-10-32-21(30)22(2,3)4/h8-9,12,14,26H,5-7,10H2,1-4H3/t12-,14+/m0/s1
InChIKeyQUTBKSZPKDXQME-GXTWGEPZSA-N
MW475.52 g/mol
LogP2.01
Rot. Bonds7

About 2,2-dimethylpropanoyloxymethyl (5R,6S)-3-(7-acetylimidazo[5,1-b][1,3]thiazol-3-yl)-6-(2-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

2,2-dimethylpropanoyloxymethyl (5R,6S)-3-(7-acetylimidazo[5,1-b][1,3]thiazol-3-yl)-6-(2-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 91062450) has the molecular formula C22H25N3O7S and a molecular weight of 475.52 g/mol. Its IUPAC name is 2,2-dimethylpropanoyloxymethyl (5R,6S)-3-(7-acetylimidazo[5,1-b][1,3]thiazol-3-yl)-6-(2-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Name2,2-dimethylpropanoyloxymethyl (5R,6S)-3-(7-acetylimidazo[5,1-b][1,3]thiazol-3-yl)-6-(2-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID91062450
Molecular FormulaC22H25N3O7S
Molecular Weight475.52 g/mol
Exact Mass475.14
IUPAC Name2,2-dimethylpropanoyloxymethyl (5R,6S)-3-(7-acetylimidazo[5,1-b][1,3]thiazol-3-yl)-6-(2-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCC(=O)c1ncn2c(C3=C(C(=O)OCOC(=O)C(C)(C)C)N4C(=O)[C@@H](CCO)[C@H]4C3)csc12
InChIInChI=1S/C22H25N3O7S/c1-11(27)16-19-24(9-23-16)15(8-33-19)13-7-14-12(5-6-26)18(28)25(14)17(13)20(29)31-10-32-21(30)22(2,3)4/h8-9,12,14,26H,5-7,10H2,1-4H3/t12-,14+/m0/s1
InChIKeyQUTBKSZPKDXQME-GXTWGEPZSA-N
XLogP2.01
TPSA127.51 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.52
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanoyloxymethyl (5R,6S)-3-(7-acetylimidazo[5,1-b][1,3]thiazol-3-yl)-6-(2-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of 2,2-dimethylpropanoyloxymethyl (5R,6S)-3-(7-acetylimidazo[5,1-b][1,3]thiazol-3-yl)-6-(2-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 91062450) is 2,2-dimethylpropanoyloxymethyl (5R,6S)-3-(7-acetylimidazo[5,1-b][1,3]thiazol-3-yl)-6-(2-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for 2,2-dimethylpropanoyloxymethyl (5R,6S)-3-(7-acetylimidazo[5,1-b][1,3]thiazol-3-yl)-6-(2-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for 2,2-dimethylpropanoyloxymethyl (5R,6S)-3-(7-acetylimidazo[5,1-b][1,3]thiazol-3-yl)-6-(2-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is CC(=O)c1ncn2c(C3=C(C(=O)OCOC(=O)C(C)(C)C)N4C(=O)[C@@H](CCO)[C@H]4C3)csc12.
What is the InChIKey of 2,2-dimethylpropanoyloxymethyl (5R,6S)-3-(7-acetylimidazo[5,1-b][1,3]thiazol-3-yl)-6-(2-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is QUTBKSZPKDXQME-GXTWGEPZSA-N. The full InChI is InChI=1S/C22H25N3O7S/c1-11(27)16-19-24(9-23-16)15(8-33-19)13-7-14-12(5-6-26)18(28)25(14)17(13)20(29)31-10-32-21(30)22(2,3)4/h8-9,12,14,26H,5-7,10H2,1-4H3/t12-,14+/m0/s1.
What are the key properties of 2,2-dimethylpropanoyloxymethyl (5R,6S)-3-(7-acetylimidazo[5,1-b][1,3]thiazol-3-yl)-6-(2-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
2,2-dimethylpropanoyloxymethyl (5R,6S)-3-(7-acetylimidazo[5,1-b][1,3]thiazol-3-yl)-6-(2-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 475.52 g/mol, XLogP of 2.01, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropanoyloxymethyl (5R,6S)-3-(7-acetylimidazo[5,1-b][1,3]thiazol-3-yl)-6-(2-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 91062450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).