sodium (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(Z)-2-[3-(2-fluoroethoxy)-1,2-oxazol-5-yl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C19H16FN6NaO7S2 — CID 23679297

About sodium (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(Z)-2-[3-(2-fluoroethoxy)-1,2-oxazol-5-yl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

sodium (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(Z)-2-[3-(2-fluoroethoxy)-1,2-oxazol-5-yl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 23679297) has the molecular formula C19H16FN6NaO7S2 and a molecular weight of 546.49 g/mol. Its IUPAC name is sodium (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(Z)-2-[3-(2-fluoroethoxy)-1,2-oxazol-5-yl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: sodium (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(Z)-2-[3-(2-fluoroethoxy)-1,2-oxazol-5-yl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 23679297
• Molecular Formula: C19H16FN6NaO7S2
• Molecular Weight: 546.49 g/mol
• Exact Mass: 546.04
• IUPAC Name: sodium (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(Z)-2-[3-(2-fluoroethoxy)-1,2-oxazol-5-yl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: Nc1nc(/C(=N/O)C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(/C=C\c4cc(OCCF)no4)CS[C@H]23)cs1.[Na+]
• InChI: InChI=1S/C19H17FN6O7S2.Na/c20-3-4-32-11-5-9(33-25-11)2-1-8-6-34-17-13(16(28)26(17)14(8)18(29)30)23-15(27)12(24-31)10-7-35-19(21)22-10;/h1-2,5,7,13,17,31H,3-4,6H2,(H2,21,22)(H,23,27)(H,29,30);/q;+1/p-1/b2-1-,24-12-;/t13-,17-;/m1./s1
• InChIKey: LKGIIJXTOJKPFO-ZNHSZHJQSA-M
• XLogP: -3.64
• TPSA: 196.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.49
LogP ≤ 5	-3.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(Z)-2-[3-(2-fluoroethoxy)-1,2-oxazol-5-yl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of sodium (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(Z)-2-[3-(2-fluoroethoxy)-1,2-oxazol-5-yl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 23679297) is sodium (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(Z)-2-[3-(2-fluoroethoxy)-1,2-oxazol-5-yl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for sodium (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(Z)-2-[3-(2-fluoroethoxy)-1,2-oxazol-5-yl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for sodium (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(Z)-2-[3-(2-fluoroethoxy)-1,2-oxazol-5-yl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is Nc1nc(/C(=N/O)C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(/C=C\c4cc(OCCF)no4)CS[C@H]23)cs1.[Na+].

What is the InChIKey of sodium (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(Z)-2-[3-(2-fluoroethoxy)-1,2-oxazol-5-yl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is LKGIIJXTOJKPFO-ZNHSZHJQSA-M. The full InChI is InChI=1S/C19H17FN6O7S2.Na/c20-3-4-32-11-5-9(33-25-11)2-1-8-6-34-17-13(16(28)26(17)14(8)18(29)30)23-15(27)12(24-31)10-7-35-19(21)22-10;/h1-2,5,7,13,17,31H,3-4,6H2,(H2,21,22)(H,23,27)(H,29,30);/q;+1/p-1/b2-1-,24-12-;/t13-,17-;/m1./s1.

What are the key properties of sodium (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(Z)-2-[3-(2-fluoroethoxy)-1,2-oxazol-5-yl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

sodium (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(Z)-2-[3-(2-fluoroethoxy)-1,2-oxazol-5-yl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 546.49 g/mol, XLogP of -3.64, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(Z)-2-[3-(2-fluoroethoxy)-1,2-oxazol-5-yl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 23679297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).