sodium;(6R,7S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[(E)-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]methyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride

C20H20F3N6NaO6S — CID 173320574

About sodium;(6R,7S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[(E)-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]methyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride

sodium;(6R,7S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[(E)-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]methyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride (PubChem CID 173320574) has the molecular formula C20H20F3N6NaO6S and a molecular weight of 552.47 g/mol. Its IUPAC name is sodium;(6R,7S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[(E)-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]methyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride.

Molecular Properties

• Compound Name: sodium;(6R,7S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[(E)-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]methyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride
• PubChem CID: 173320574
• Molecular Formula: C20H20F3N6NaO6S
• Molecular Weight: 552.47 g/mol
• Exact Mass: 552.10
• IUPAC Name: sodium;(6R,7S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[(E)-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]methyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride
• SMILES: Nc1nc(/C(=N/O)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(/C=C4\CCN(CC(F)(F)F)C4=O)CC[C@H]23)cs1.[H-].[Na+]
• InChI: InChI=1S/C20H19F3N6O6S.Na.H/c21-20(22,23)7-28-4-3-9(16(28)31)5-8-1-2-11-13(17(32)29(11)14(8)18(33)34)26-15(30)12(27-35)10-6-36-19(24)25-10;;/h5-6,11,13,35H,1-4,7H2,(H2,24,25)(H,26,30)(H,33,34);;/q;+1;-1/b9-5+,27-12-;;/t11-,13+;;/m1../s1
• InChIKey: SEWJVEREGWCPKC-BBTIGPATSA-N
• XLogP: -2.43
• TPSA: 178.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.47
LogP ≤ 5	-2.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_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,7S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[(E)-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]methyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride?

The IUPAC name of sodium;(6R,7S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[(E)-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]methyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride (CID 173320574) is sodium;(6R,7S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[(E)-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]methyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride.

What is the SMILES notation for sodium;(6R,7S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[(E)-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]methyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride?

The canonical SMILES for sodium;(6R,7S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[(E)-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]methyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride is Nc1nc(/C(=N/O)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(/C=C4\CCN(CC(F)(F)F)C4=O)CC[C@H]23)cs1.[H-].[Na+].

What is the InChIKey of sodium;(6R,7S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[(E)-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]methyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride?

The InChIKey is SEWJVEREGWCPKC-BBTIGPATSA-N. The full InChI is InChI=1S/C20H19F3N6O6S.Na.H/c21-20(22,23)7-28-4-3-9(16(28)31)5-8-1-2-11-13(17(32)29(11)14(8)18(33)34)26-15(30)12(27-35)10-6-36-19(24)25-10;;/h5-6,11,13,35H,1-4,7H2,(H2,24,25)(H,26,30)(H,33,34);;/q;+1;-1/b9-5+,27-12-;;/t11-,13+;;/m1../s1.

What are the key properties of sodium;(6R,7S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[(E)-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]methyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride?

sodium;(6R,7S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[(E)-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]methyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride has a molecular weight of 552.47 g/mol, XLogP of -2.43, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;(6R,7S)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[(E)-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-ylidene]methyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride is sourced from PubChem (CID 173320574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).