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

C21H25N3O6S — CID 12069998

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

2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(5-methylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 12069998) has the molecular formula C21H25N3O6S and a molecular weight of 447.51 g/mol. Its IUPAC name is 2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(5-methylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: 2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(5-methylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 12069998
• Molecular Formula: C21H25N3O6S
• Molecular Weight: 447.51 g/mol
• Exact Mass: 447.15
• IUPAC Name: 2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(5-methylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• SMILES: Cc1ncc2sc(C3=C(C(=O)OCOC(=O)C(C)(C)C)N4C(=O)[C@H]([C@@H](C)O)[C@H]4C3)cn12
• InChI: InChI=1S/C21H25N3O6S/c1-10(25)16-13-6-12(14-8-23-11(2)22-7-15(23)31-14)17(24(13)18(16)26)19(27)29-9-30-20(28)21(3,4)5/h7-8,10,13,16,25H,6,9H2,1-5H3/t10-,13-,16-/m1/s1
• InChIKey: YXMYEPLAWPLISA-CKUKBARFSA-N
• XLogP: 2.12
• TPSA: 110.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.51
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(5-methylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The IUPAC name of 2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(5-methylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 12069998) is 2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(5-methylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

What is the SMILES notation for 2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(5-methylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The canonical SMILES for 2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(5-methylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is Cc1ncc2sc(C3=C(C(=O)OCOC(=O)C(C)(C)C)N4C(=O)[C@H]([C@@H](C)O)[C@H]4C3)cn12.

What is the InChIKey of 2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(5-methylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The InChIKey is YXMYEPLAWPLISA-CKUKBARFSA-N. The full InChI is InChI=1S/C21H25N3O6S/c1-10(25)16-13-6-12(14-8-23-11(2)22-7-15(23)31-14)17(24(13)18(16)26)19(27)29-9-30-20(28)21(3,4)5/h7-8,10,13,16,25H,6,9H2,1-5H3/t10-,13-,16-/m1/s1.

What are the key properties of 2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(5-methylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(5-methylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 447.51 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(5-methylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 12069998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).