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

C26H31N3O8S — CID 23388022

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

cyclohexyloxycarbonyloxymethyl (4S,5R,6S)-3-(7-acetyl-5-methylimidazo[5,1-b][1,3]thiazol-2-yl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 23388022) has the molecular formula C26H31N3O8S and a molecular weight of 545.61 g/mol. Its IUPAC name is cyclohexyloxycarbonyloxymethyl (4S,5R,6S)-3-(7-acetyl-5-methylimidazo[5,1-b][1,3]thiazol-2-yl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: cyclohexyloxycarbonyloxymethyl (4S,5R,6S)-3-(7-acetyl-5-methylimidazo[5,1-b][1,3]thiazol-2-yl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 23388022
• Molecular Formula: C26H31N3O8S
• Molecular Weight: 545.61 g/mol
• Exact Mass: 545.18
• IUPAC Name: cyclohexyloxycarbonyloxymethyl (4S,5R,6S)-3-(7-acetyl-5-methylimidazo[5,1-b][1,3]thiazol-2-yl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• SMILES: CC(=O)c1nc(C)n2cc(C3=C(C(=O)OCOC(=O)OC4CCCCC4)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)sc12
• InChI: InChI=1S/C26H31N3O8S/c1-12-18(17-10-28-15(4)27-20(14(3)31)24(28)38-17)22(29-21(12)19(13(2)30)23(29)32)25(33)35-11-36-26(34)37-16-8-6-5-7-9-16/h10,12-13,16,19,21,30H,5-9,11H2,1-4H3/t12-,13+,19+,21+/m0/s1
• InChIKey: CEOLLIJRNNHCEU-SKVLZSBVSA-N
• XLogP: 3.46
• TPSA: 136.74 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	545.61
LogP ≤ 5	3.46
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 cyclohexyloxycarbonyloxymethyl (4S,5R,6S)-3-(7-acetyl-5-methylimidazo[5,1-b][1,3]thiazol-2-yl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The IUPAC name of cyclohexyloxycarbonyloxymethyl (4S,5R,6S)-3-(7-acetyl-5-methylimidazo[5,1-b][1,3]thiazol-2-yl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 23388022) is cyclohexyloxycarbonyloxymethyl (4S,5R,6S)-3-(7-acetyl-5-methylimidazo[5,1-b][1,3]thiazol-2-yl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

What is the SMILES notation for cyclohexyloxycarbonyloxymethyl (4S,5R,6S)-3-(7-acetyl-5-methylimidazo[5,1-b][1,3]thiazol-2-yl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The canonical SMILES for cyclohexyloxycarbonyloxymethyl (4S,5R,6S)-3-(7-acetyl-5-methylimidazo[5,1-b][1,3]thiazol-2-yl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is CC(=O)c1nc(C)n2cc(C3=C(C(=O)OCOC(=O)OC4CCCCC4)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)sc12.

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

The InChIKey is CEOLLIJRNNHCEU-SKVLZSBVSA-N. The full InChI is InChI=1S/C26H31N3O8S/c1-12-18(17-10-28-15(4)27-20(14(3)31)24(28)38-17)22(29-21(12)19(13(2)30)23(29)32)25(33)35-11-36-26(34)37-16-8-6-5-7-9-16/h10,12-13,16,19,21,30H,5-9,11H2,1-4H3/t12-,13+,19+,21+/m0/s1.

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

cyclohexyloxycarbonyloxymethyl (4S,5R,6S)-3-(7-acetyl-5-methylimidazo[5,1-b][1,3]thiazol-2-yl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 545.61 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyloxycarbonyloxymethyl (4S,5R,6S)-3-(7-acetyl-5-methylimidazo[5,1-b][1,3]thiazol-2-yl)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 23388022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).