(6R)-7-[[(2Z)-2-(5-amino-2-pyridinyl)-2-methoxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C17H17N5O5S — CID 88763891

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

(6R)-7-[[(2Z)-2-(5-amino-2-pyridinyl)-2-methoxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88763891) has the molecular formula C17H17N5O5S and a molecular weight of 403.42 g/mol. Its IUPAC name is (6R)-7-[[(2Z)-2-(5-amino-2-pyridinyl)-2-methoxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-[[(2Z)-2-(5-amino-2-pyridinyl)-2-methoxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 88763891
• Molecular Formula: C17H17N5O5S
• Molecular Weight: 403.42 g/mol
• Exact Mass: 403.10
• IUPAC Name: (6R)-7-[[(2Z)-2-(5-amino-2-pyridinyl)-2-methoxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: C=CC1=C(C(=O)O)N2C(=O)C(NC(=O)/C(=N\OC)c3ccc(N)cn3)[C@H]2SC1
• InChI: InChI=1S/C17H17N5O5S/c1-3-8-7-28-16-12(15(24)22(16)13(8)17(25)26)20-14(23)11(21-27-2)10-5-4-9(18)6-19-10/h3-6,12,16H,1,7,18H2,2H3,(H,20,23)(H,25,26)/b21-11-/t12?,16-/m1/s1
• InChIKey: KDPQSXFWUVWWPJ-AOVPURRHSA-N
• XLogP: -0.06
• TPSA: 147.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.42
LogP ≤ 5	-0.06
H-Bond Donors ≤ 5	3
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)-7-[[(2Z)-2-(5-amino-2-pyridinyl)-2-methoxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R)-7-[[(2Z)-2-(5-amino-2-pyridinyl)-2-methoxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88763891) is (6R)-7-[[(2Z)-2-(5-amino-2-pyridinyl)-2-methoxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6R)-7-[[(2Z)-2-(5-amino-2-pyridinyl)-2-methoxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is C=CC1=C(C(=O)O)N2C(=O)C(NC(=O)/C(=N\OC)c3ccc(N)cn3)[C@H]2SC1.

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

The InChIKey is KDPQSXFWUVWWPJ-AOVPURRHSA-N. The full InChI is InChI=1S/C17H17N5O5S/c1-3-8-7-28-16-12(15(24)22(16)13(8)17(25)26)20-14(23)11(21-27-2)10-5-4-9(18)6-19-10/h3-6,12,16H,1,7,18H2,2H3,(H,20,23)(H,25,26)/b21-11-/t12?,16-/m1/s1.

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

(6R)-7-[[(2Z)-2-(5-amino-2-pyridinyl)-2-methoxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 403.42 g/mol, XLogP of -0.06, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[(2Z)-2-(5-amino-2-pyridinyl)-2-methoxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88763891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).