sodium;(6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride

C19H17N6NaO8S2 — CID 173386789

About sodium;(6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride

sodium;(6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride (PubChem CID 173386789) has the molecular formula C19H17N6NaO8S2 and a molecular weight of 544.50 g/mol. Its IUPAC name is sodium;(6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride.

Molecular Properties

• Compound Name: sodium;(6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride
• PubChem CID: 173386789
• Molecular Formula: C19H17N6NaO8S2
• Molecular Weight: 544.50 g/mol
• Exact Mass: 544.04
• IUPAC Name: sodium;(6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride
• SMILES: CO/N=C(/C(=O)NC1C(=O)N2C(C(=O)O)=C(/C=C/c3ccc([N+](=O)[O-])o3)CS[C@H]12)c1csc(N)n1.[H-].[Na+]
• InChI: InChI=1S/C19H16N6O8S2.Na.H/c1-32-23-12(10-7-35-19(20)21-10)15(26)22-13-16(27)24-14(18(28)29)8(6-34-17(13)24)2-3-9-4-5-11(33-9)25(30)31;;/h2-5,7,13,17H,6H2,1H3,(H2,20,21)(H,22,26)(H,28,29);;/q;+1;-1/b3-2+,23-12+;;/t13?,17-;;/m1../s1
• InChIKey: AXUCTEDFZHOHCQ-UPCIBEQSSA-N
• XLogP: -1.85
• TPSA: 203.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.50
LogP ≤ 5	-1.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;(6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride?

The IUPAC name of sodium;(6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride (CID 173386789) is sodium;(6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride.

What is the SMILES notation for sodium;(6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride?

The canonical SMILES for sodium;(6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride is CO/N=C(/C(=O)NC1C(=O)N2C(C(=O)O)=C(/C=C/c3ccc([N+](=O)[O-])o3)CS[C@H]12)c1csc(N)n1.[H-].[Na+].

What is the InChIKey of sodium;(6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride?

The InChIKey is AXUCTEDFZHOHCQ-UPCIBEQSSA-N. The full InChI is InChI=1S/C19H16N6O8S2.Na.H/c1-32-23-12(10-7-35-19(20)21-10)15(26)22-13-16(27)24-14(18(28)29)8(6-34-17(13)24)2-3-9-4-5-11(33-9)25(30)31;;/h2-5,7,13,17H,6H2,1H3,(H2,20,21)(H,22,26)(H,28,29);;/q;+1;-1/b3-2+,23-12+;;/t13?,17-;;/m1../s1.

What are the key properties of sodium;(6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride?

sodium;(6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride has a molecular weight of 544.50 g/mol, XLogP of -1.85, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;(6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride is sourced from PubChem (CID 173386789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).