(6R)-7-[[(2E)-2-(2,3-dihydro-1,4-oxathiin-6-yl)-2-hexoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C19H25N3O6S2 — CID 88702287

About (6R)-7-[[(2E)-2-(2,3-dihydro-1,4-oxathiin-6-yl)-2-hexoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-7-[[(2E)-2-(2,3-dihydro-1,4-oxathiin-6-yl)-2-hexoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88702287) has the molecular formula C19H25N3O6S2 and a molecular weight of 455.56 g/mol. Its IUPAC name is (6R)-7-[[(2E)-2-(2,3-dihydro-1,4-oxathiin-6-yl)-2-hexoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-[[(2E)-2-(2,3-dihydro-1,4-oxathiin-6-yl)-2-hexoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 88702287
• Molecular Formula: C19H25N3O6S2
• Molecular Weight: 455.56 g/mol
• Exact Mass: 455.12
• IUPAC Name: (6R)-7-[[(2E)-2-(2,3-dihydro-1,4-oxathiin-6-yl)-2-hexoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CCCCCCO/N=C(/C(=O)NC1C(=O)N2C(C(=O)O)=CCS[C@H]12)C1=CSCCO1
• InChI: InChI=1S/C19H25N3O6S2/c1-2-3-4-5-7-28-21-14(13-11-29-10-8-27-13)16(23)20-15-17(24)22-12(19(25)26)6-9-30-18(15)22/h6,11,15,18H,2-5,7-10H2,1H3,(H,20,23)(H,25,26)/b21-14+/t15?,18-/m1/s1
• InChIKey: YXLJETXPCJOEPX-NIEMSNMESA-N
• XLogP: 1.91
• TPSA: 117.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.56
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 (6R)-7-[[(2E)-2-(2,3-dihydro-1,4-oxathiin-6-yl)-2-hexoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R)-7-[[(2E)-2-(2,3-dihydro-1,4-oxathiin-6-yl)-2-hexoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88702287) is (6R)-7-[[(2E)-2-(2,3-dihydro-1,4-oxathiin-6-yl)-2-hexoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R)-7-[[(2E)-2-(2,3-dihydro-1,4-oxathiin-6-yl)-2-hexoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R)-7-[[(2E)-2-(2,3-dihydro-1,4-oxathiin-6-yl)-2-hexoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CCCCCCO/N=C(/C(=O)NC1C(=O)N2C(C(=O)O)=CCS[C@H]12)C1=CSCCO1.

What is the InChIKey of (6R)-7-[[(2E)-2-(2,3-dihydro-1,4-oxathiin-6-yl)-2-hexoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is YXLJETXPCJOEPX-NIEMSNMESA-N. The full InChI is InChI=1S/C19H25N3O6S2/c1-2-3-4-5-7-28-21-14(13-11-29-10-8-27-13)16(23)20-15-17(24)22-12(19(25)26)6-9-30-18(15)22/h6,11,15,18H,2-5,7-10H2,1H3,(H,20,23)(H,25,26)/b21-14+/t15?,18-/m1/s1.

What are the key properties of (6R)-7-[[(2E)-2-(2,3-dihydro-1,4-oxathiin-6-yl)-2-hexoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R)-7-[[(2E)-2-(2,3-dihydro-1,4-oxathiin-6-yl)-2-hexoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 455.56 g/mol, XLogP of 1.91, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[(2E)-2-(2,3-dihydro-1,4-oxathiin-6-yl)-2-hexoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88702287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).