1-(2-methylphenoxy)carbonyloxyethyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(7-methylsulfonylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C26H27N3O9S2 — CID 23387871

About 1-(2-methylphenoxy)carbonyloxyethyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(7-methylsulfonylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

1-(2-methylphenoxy)carbonyloxyethyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(7-methylsulfonylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 23387871) has the molecular formula C26H27N3O9S2 and a molecular weight of 589.65 g/mol. Its IUPAC name is 1-(2-methylphenoxy)carbonyloxyethyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(7-methylsulfonylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: 1-(2-methylphenoxy)carbonyloxyethyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(7-methylsulfonylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 23387871
• Molecular Formula: C26H27N3O9S2
• Molecular Weight: 589.65 g/mol
• Exact Mass: 589.12
• IUPAC Name: 1-(2-methylphenoxy)carbonyloxyethyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(7-methylsulfonylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• SMILES: Cc1ccccc1OC(=O)OC(C)OC(=O)C1=C(c2cn3cnc(S(C)(=O)=O)c3s2)[C@H](C)[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12
• InChI: InChI=1S/C26H27N3O9S2/c1-12-8-6-7-9-16(12)38-26(33)37-15(4)36-25(32)21-18(13(2)20-19(14(3)30)23(31)29(20)21)17-10-28-11-27-22(24(28)39-17)40(5,34)35/h6-11,13-15,19-20,30H,1-5H3/t13-,14+,15?,19+,20+/m0/s1
• InChIKey: GEQWBVFITOEQTK-QQRWGIBHSA-N
• XLogP: 2.78
• TPSA: 153.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.65
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenoxy)carbonyloxyethyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(7-methylsulfonylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The IUPAC name of 1-(2-methylphenoxy)carbonyloxyethyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(7-methylsulfonylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 23387871) is 1-(2-methylphenoxy)carbonyloxyethyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(7-methylsulfonylimidazo[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 1-(2-methylphenoxy)carbonyloxyethyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(7-methylsulfonylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The canonical SMILES for 1-(2-methylphenoxy)carbonyloxyethyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(7-methylsulfonylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is Cc1ccccc1OC(=O)OC(C)OC(=O)C1=C(c2cn3cnc(S(C)(=O)=O)c3s2)[C@H](C)[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12.

What is the InChIKey of 1-(2-methylphenoxy)carbonyloxyethyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(7-methylsulfonylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The InChIKey is GEQWBVFITOEQTK-QQRWGIBHSA-N. The full InChI is InChI=1S/C26H27N3O9S2/c1-12-8-6-7-9-16(12)38-26(33)37-15(4)36-25(32)21-18(13(2)20-19(14(3)30)23(31)29(20)21)17-10-28-11-27-22(24(28)39-17)40(5,34)35/h6-11,13-15,19-20,30H,1-5H3/t13-,14+,15?,19+,20+/m0/s1.

What are the key properties of 1-(2-methylphenoxy)carbonyloxyethyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(7-methylsulfonylimidazo[5,1-b][1,3]thiazol-2-yl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

1-(2-methylphenoxy)carbonyloxyethyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(7-methylsulfonylimidazo[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 589.65 g/mol, XLogP of 2.78, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-methylphenoxy)carbonyloxyethyl (4S,5R,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-(7-methylsulfonylimidazo[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 23387871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).