propoxycarbonyloxymethyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-[4-(hydroxymethyl)-1,3-thiazol-5-yl]ethenylsulfanyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C21H26N2O8S2 — CID 90903656

About propoxycarbonyloxymethyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-[4-(hydroxymethyl)-1,3-thiazol-5-yl]ethenylsulfanyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

propoxycarbonyloxymethyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-[4-(hydroxymethyl)-1,3-thiazol-5-yl]ethenylsulfanyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 90903656) has the molecular formula C21H26N2O8S2 and a molecular weight of 498.58 g/mol. Its IUPAC name is propoxycarbonyloxymethyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-[4-(hydroxymethyl)-1,3-thiazol-5-yl]ethenylsulfanyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: propoxycarbonyloxymethyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-[4-(hydroxymethyl)-1,3-thiazol-5-yl]ethenylsulfanyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• PubChem CID: 90903656
• Molecular Formula: C21H26N2O8S2
• Molecular Weight: 498.58 g/mol
• Exact Mass: 498.11
• IUPAC Name: propoxycarbonyloxymethyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-[4-(hydroxymethyl)-1,3-thiazol-5-yl]ethenylsulfanyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• SMILES: CCCOC(=O)OCOC(=O)C1=C(SC=Cc2scnc2CO)[C@H](C)[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12
• InChI: InChI=1S/C21H26N2O8S2/c1-4-6-29-21(28)31-10-30-20(27)17-18(32-7-5-14-13(8-24)22-9-33-14)11(2)16-15(12(3)25)19(26)23(16)17/h5,7,9,11-12,15-16,24-25H,4,6,8,10H2,1-3H3/t11-,12-,15-,16-/m1/s1
• InChIKey: CEGNOCMNOBFZKG-CZPYZCIJSA-N
• XLogP: 2.47
• TPSA: 135.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.58
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	2
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 propoxycarbonyloxymethyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-[4-(hydroxymethyl)-1,3-thiazol-5-yl]ethenylsulfanyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?

The IUPAC name of propoxycarbonyloxymethyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-[4-(hydroxymethyl)-1,3-thiazol-5-yl]ethenylsulfanyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 90903656) is propoxycarbonyloxymethyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-[4-(hydroxymethyl)-1,3-thiazol-5-yl]ethenylsulfanyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

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

The canonical SMILES for propoxycarbonyloxymethyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-[4-(hydroxymethyl)-1,3-thiazol-5-yl]ethenylsulfanyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is CCCOC(=O)OCOC(=O)C1=C(SC=Cc2scnc2CO)[C@H](C)[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12.

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

The InChIKey is CEGNOCMNOBFZKG-CZPYZCIJSA-N. The full InChI is InChI=1S/C21H26N2O8S2/c1-4-6-29-21(28)31-10-30-20(27)17-18(32-7-5-14-13(8-24)22-9-33-14)11(2)16-15(12(3)25)19(26)23(16)17/h5,7,9,11-12,15-16,24-25H,4,6,8,10H2,1-3H3/t11-,12-,15-,16-/m1/s1.

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

propoxycarbonyloxymethyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-[4-(hydroxymethyl)-1,3-thiazol-5-yl]ethenylsulfanyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 498.58 g/mol, XLogP of 2.47, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for propoxycarbonyloxymethyl (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-3-[2-[4-(hydroxymethyl)-1,3-thiazol-5-yl]ethenylsulfanyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 90903656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).