1-benzoyloxyethyl (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

C25H25N3O8S2 — CID 23387908

About 1-benzoyloxyethyl (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-benzoyloxyethyl (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 23387908) has the molecular formula C25H25N3O8S2 and a molecular weight of 559.62 g/mol. Its IUPAC name is 1-benzoyloxyethyl (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-benzoyloxyethyl (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: 23387908
• Molecular Formula: C25H25N3O8S2
• Molecular Weight: 559.62 g/mol
• Exact Mass: 559.11
• IUPAC Name: 1-benzoyloxyethyl (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: CC(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)OC(=O)c1ccccc1
• InChI: InChI=1S/C25H25N3O8S2/c1-12-17(16-10-27-11-26-21(23(27)37-16)38(4,33)34)20(28-19(12)18(13(2)29)22(28)30)25(32)36-14(3)35-24(31)15-8-6-5-7-9-15/h5-14,18-19,29H,1-4H3/t12-,13+,14?,18+,19+/m0/s1
• InChIKey: JOBQCGWVWZDGQI-QPIVWEBWSA-N
• XLogP: 2.11
• TPSA: 144.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.62
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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 1-benzoyloxyethyl (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-benzoyloxyethyl (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 23387908) is 1-benzoyloxyethyl (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-benzoyloxyethyl (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-benzoyloxyethyl (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 CC(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)OC(=O)c1ccccc1.

What is the InChIKey of 1-benzoyloxyethyl (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 JOBQCGWVWZDGQI-QPIVWEBWSA-N. The full InChI is InChI=1S/C25H25N3O8S2/c1-12-17(16-10-27-11-26-21(23(27)37-16)38(4,33)34)20(28-19(12)18(13(2)29)22(28)30)25(32)36-14(3)35-24(31)15-8-6-5-7-9-15/h5-14,18-19,29H,1-4H3/t12-,13+,14?,18+,19+/m0/s1.

What are the key properties of 1-benzoyloxyethyl (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-benzoyloxyethyl (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 559.62 g/mol, XLogP of 2.11, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzoyloxyethyl (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 23387908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).