[(6S)-7-[[(2Z)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate

C15H15N3O8S — CID 87699826

About [(6S)-7-[[(2Z)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate

[(6S)-7-[[(2Z)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate (PubChem CID 87699826) has the molecular formula C15H15N3O8S and a molecular weight of 397.37 g/mol. Its IUPAC name is [(6S)-7-[[(2Z)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate.

Molecular Properties

• Compound Name: [(6S)-7-[[(2Z)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate
• PubChem CID: 87699826
• Molecular Formula: C15H15N3O8S
• Molecular Weight: 397.37 g/mol
• Exact Mass: 397.06
• IUPAC Name: [(6S)-7-[[(2Z)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate
• SMILES: CO/N=C(\C(=O)NC1C(=O)N2C(OC(=O)O)=C(CO)CS[C@@H]12)c1ccco1
• InChI: InChI=1S/C15H15N3O8S/c1-24-17-9(8-3-2-4-25-8)11(20)16-10-12(21)18-13(26-15(22)23)7(5-19)6-27-14(10)18/h2-4,10,14,19H,5-6H2,1H3,(H,16,20)(H,22,23)/b17-9-/t10?,14-/m0/s1
• InChIKey: KQKPGPWREGUXHP-FQLFMQJGSA-N
• XLogP: -0.07
• TPSA: 150.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.37
LogP ≤ 5	-0.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(6S)-7-[[(2Z)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate?

The IUPAC name of [(6S)-7-[[(2Z)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate (CID 87699826) is [(6S)-7-[[(2Z)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate.

What is the SMILES notation for [(6S)-7-[[(2Z)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate?

The canonical SMILES for [(6S)-7-[[(2Z)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate is CO/N=C(\C(=O)NC1C(=O)N2C(OC(=O)O)=C(CO)CS[C@@H]12)c1ccco1.

What is the InChIKey of [(6S)-7-[[(2Z)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate?

The InChIKey is KQKPGPWREGUXHP-FQLFMQJGSA-N. The full InChI is InChI=1S/C15H15N3O8S/c1-24-17-9(8-3-2-4-25-8)11(20)16-10-12(21)18-13(26-15(22)23)7(5-19)6-27-14(10)18/h2-4,10,14,19H,5-6H2,1H3,(H,16,20)(H,22,23)/b17-9-/t10?,14-/m0/s1.

What are the key properties of [(6S)-7-[[(2Z)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate?

[(6S)-7-[[(2Z)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate has a molecular weight of 397.37 g/mol, XLogP of -0.07, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(6S)-7-[[(2Z)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate is sourced from PubChem (CID 87699826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).