(6R)-3-(hydroxymethyl)-7-[[(2E)-2-(3-hydroxyphenyl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C17H17N3O7S — CID 88630091

About (6R)-3-(hydroxymethyl)-7-[[(2E)-2-(3-hydroxyphenyl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-3-(hydroxymethyl)-7-[[(2E)-2-(3-hydroxyphenyl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88630091) has the molecular formula C17H17N3O7S and a molecular weight of 407.40 g/mol. Its IUPAC name is (6R)-3-(hydroxymethyl)-7-[[(2E)-2-(3-hydroxyphenyl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-3-(hydroxymethyl)-7-[[(2E)-2-(3-hydroxyphenyl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 88630091
• Molecular Formula: C17H17N3O7S
• Molecular Weight: 407.40 g/mol
• Exact Mass: 407.08
• IUPAC Name: (6R)-3-(hydroxymethyl)-7-[[(2E)-2-(3-hydroxyphenyl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CO/N=C(/C(=O)NC1C(=O)N2C(C(=O)O)=C(CO)CS[C@H]12)c1cccc(O)c1
• InChI: InChI=1S/C17H17N3O7S/c1-27-19-11(8-3-2-4-10(22)5-8)14(23)18-12-15(24)20-13(17(25)26)9(6-21)7-28-16(12)20/h2-5,12,16,21-22H,6-7H2,1H3,(H,18,23)(H,25,26)/b19-11+/t12?,16-/m1/s1
• InChIKey: FLPXGOKWVSECBG-WIDFQUNPSA-N
• XLogP: -0.53
• TPSA: 148.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.40
LogP ≤ 5	-0.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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 (6R)-3-(hydroxymethyl)-7-[[(2E)-2-(3-hydroxyphenyl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R)-3-(hydroxymethyl)-7-[[(2E)-2-(3-hydroxyphenyl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88630091) is (6R)-3-(hydroxymethyl)-7-[[(2E)-2-(3-hydroxyphenyl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R)-3-(hydroxymethyl)-7-[[(2E)-2-(3-hydroxyphenyl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R)-3-(hydroxymethyl)-7-[[(2E)-2-(3-hydroxyphenyl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CO/N=C(/C(=O)NC1C(=O)N2C(C(=O)O)=C(CO)CS[C@H]12)c1cccc(O)c1.

What is the InChIKey of (6R)-3-(hydroxymethyl)-7-[[(2E)-2-(3-hydroxyphenyl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is FLPXGOKWVSECBG-WIDFQUNPSA-N. The full InChI is InChI=1S/C17H17N3O7S/c1-27-19-11(8-3-2-4-10(22)5-8)14(23)18-12-15(24)20-13(17(25)26)9(6-21)7-28-16(12)20/h2-5,12,16,21-22H,6-7H2,1H3,(H,18,23)(H,25,26)/b19-11+/t12?,16-/m1/s1.

What are the key properties of (6R)-3-(hydroxymethyl)-7-[[(2E)-2-(3-hydroxyphenyl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R)-3-(hydroxymethyl)-7-[[(2E)-2-(3-hydroxyphenyl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 407.40 g/mol, XLogP of -0.53, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-3-(hydroxymethyl)-7-[[(2E)-2-(3-hydroxyphenyl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88630091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).