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

C15H17N3O6S2 — CID 131712014

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

(6R)-7-[[2-(2,3-dihydro-1,4-oxathiin-6-yl)-2-methoxyiminoacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 131712014) has the molecular formula C15H17N3O6S2 and a molecular weight of 399.45 g/mol. Its IUPAC name is (6R)-7-[[2-(2,3-dihydro-1,4-oxathiin-6-yl)-2-methoxyiminoacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-[[2-(2,3-dihydro-1,4-oxathiin-6-yl)-2-methoxyiminoacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 131712014
• Molecular Formula: C15H17N3O6S2
• Molecular Weight: 399.45 g/mol
• Exact Mass: 399.06
• IUPAC Name: (6R)-7-[[2-(2,3-dihydro-1,4-oxathiin-6-yl)-2-methoxyiminoacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=CC(C)S[C@H]12)C1=CSCCO1
• InChI: InChI=1S/C15H17N3O6S2/c1-7-5-8(15(21)22)18-13(20)11(14(18)26-7)16-12(19)10(17-23-2)9-6-25-4-3-24-9/h5-7,11,14H,3-4H2,1-2H3,(H,16,19)(H,21,22)/t7?,11?,14-/m1/s1
• InChIKey: FZDUMKVRDYJTOP-FIKRSJQMSA-N
• XLogP: 0.35
• TPSA: 117.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.45
LogP ≤ 5	0.35
H-Bond Donors ≤ 5	2
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-[[2-(2,3-dihydro-1,4-oxathiin-6-yl)-2-methoxyiminoacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R)-7-[[2-(2,3-dihydro-1,4-oxathiin-6-yl)-2-methoxyiminoacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 131712014) is (6R)-7-[[2-(2,3-dihydro-1,4-oxathiin-6-yl)-2-methoxyiminoacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6R)-7-[[2-(2,3-dihydro-1,4-oxathiin-6-yl)-2-methoxyiminoacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=CC(C)S[C@H]12)C1=CSCCO1.

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

The InChIKey is FZDUMKVRDYJTOP-FIKRSJQMSA-N. The full InChI is InChI=1S/C15H17N3O6S2/c1-7-5-8(15(21)22)18-13(20)11(14(18)26-7)16-12(19)10(17-23-2)9-6-25-4-3-24-9/h5-7,11,14H,3-4H2,1-2H3,(H,16,19)(H,21,22)/t7?,11?,14-/m1/s1.

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

(6R)-7-[[2-(2,3-dihydro-1,4-oxathiin-6-yl)-2-methoxyiminoacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 399.45 g/mol, XLogP of 0.35, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[2-(2,3-dihydro-1,4-oxathiin-6-yl)-2-methoxyiminoacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 131712014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).