(6S,7R)-3-dibenzofuran-2-ylsulfanyl-7-[[2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C26H19N3O7S2 — CID 54028611

About (6S,7R)-3-dibenzofuran-2-ylsulfanyl-7-[[2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S,7R)-3-dibenzofuran-2-ylsulfanyl-7-[[2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54028611) has the molecular formula C26H19N3O7S2 and a molecular weight of 549.59 g/mol. Its IUPAC name is (6S,7R)-3-dibenzofuran-2-ylsulfanyl-7-[[2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S,7R)-3-dibenzofuran-2-ylsulfanyl-7-[[2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 54028611
• Molecular Formula: C26H19N3O7S2
• Molecular Weight: 549.59 g/mol
• Exact Mass: 549.07
• IUPAC Name: (6S,7R)-3-dibenzofuran-2-ylsulfanyl-7-[[2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Sc3ccc4oc5ccccc5c4c3)CS[C@@H]12)c1ccco1
• InChI: InChI=1S/C26H19N3O7S2/c1-34-28-20(18-7-4-10-35-18)23(30)27-21-24(31)29-22(26(32)33)19(12-37-25(21)29)38-13-8-9-17-15(11-13)14-5-2-3-6-16(14)36-17/h2-11,21,25H,12H2,1H3,(H,27,30)(H,32,33)/t21-,25+/m1/s1
• InChIKey: LDZFEMMQIOGCNB-BWKNWUBXSA-N
• XLogP: 4.02
• TPSA: 134.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.59
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	2
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,7R)-3-dibenzofuran-2-ylsulfanyl-7-[[2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S,7R)-3-dibenzofuran-2-ylsulfanyl-7-[[2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54028611) is (6S,7R)-3-dibenzofuran-2-ylsulfanyl-7-[[2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6S,7R)-3-dibenzofuran-2-ylsulfanyl-7-[[2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Sc3ccc4oc5ccccc5c4c3)CS[C@@H]12)c1ccco1.

What is the InChIKey of (6S,7R)-3-dibenzofuran-2-ylsulfanyl-7-[[2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is LDZFEMMQIOGCNB-BWKNWUBXSA-N. The full InChI is InChI=1S/C26H19N3O7S2/c1-34-28-20(18-7-4-10-35-18)23(30)27-21-24(31)29-22(26(32)33)19(12-37-25(21)29)38-13-8-9-17-15(11-13)14-5-2-3-6-16(14)36-17/h2-11,21,25H,12H2,1H3,(H,27,30)(H,32,33)/t21-,25+/m1/s1.

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

(6S,7R)-3-dibenzofuran-2-ylsulfanyl-7-[[2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 549.59 g/mol, XLogP of 4.02, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7R)-3-dibenzofuran-2-ylsulfanyl-7-[[2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54028611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).