sodium;(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[1-(2-oxopyrrolidin-3-ylidene)-2-pyridin-4-ylethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride

C23H22N7NaO6S2 — CID 173319196

About sodium;(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[1-(2-oxopyrrolidin-3-ylidene)-2-pyridin-4-ylethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride

sodium;(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[1-(2-oxopyrrolidin-3-ylidene)-2-pyridin-4-ylethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride (PubChem CID 173319196) has the molecular formula C23H22N7NaO6S2 and a molecular weight of 579.60 g/mol. Its IUPAC name is sodium;(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[1-(2-oxopyrrolidin-3-ylidene)-2-pyridin-4-ylethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride.

Molecular Properties

• Compound Name: sodium;(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[1-(2-oxopyrrolidin-3-ylidene)-2-pyridin-4-ylethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride
• PubChem CID: 173319196
• Molecular Formula: C23H22N7NaO6S2
• Molecular Weight: 579.60 g/mol
• Exact Mass: 579.10
• IUPAC Name: sodium;(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[1-(2-oxopyrrolidin-3-ylidene)-2-pyridin-4-ylethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride
• SMILES: Nc1nc(C(=NO)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(C(Cc4ccncc4)=C4CCNC4=O)CS[C@H]23)cs1.[H-].[Na+]
• InChI: InChI=1S/C23H21N7O6S2.Na.H/c24-23-27-14(9-38-23)15(29-36)19(32)28-16-20(33)30-17(22(34)35)13(8-37-21(16)30)12(11-3-6-26-18(11)31)7-10-1-4-25-5-2-10;;/h1-2,4-5,9,16,21,36H,3,6-8H2,(H2,24,27)(H,26,31)(H,28,32)(H,34,35);;/q;+1;-1/t16-,21-;;/m1../s1
• InChIKey: ZHVRFTFKPORXOF-VHXSFILTSA-N
• XLogP: -2.79
• TPSA: 200.20 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.60
LogP ≤ 5	-2.79
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[1-(2-oxopyrrolidin-3-ylidene)-2-pyridin-4-ylethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride?

The IUPAC name of sodium;(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[1-(2-oxopyrrolidin-3-ylidene)-2-pyridin-4-ylethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride (CID 173319196) is sodium;(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[1-(2-oxopyrrolidin-3-ylidene)-2-pyridin-4-ylethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride.

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

The canonical SMILES for sodium;(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[1-(2-oxopyrrolidin-3-ylidene)-2-pyridin-4-ylethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride is Nc1nc(C(=NO)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(C(Cc4ccncc4)=C4CCNC4=O)CS[C@H]23)cs1.[H-].[Na+].

What is the InChIKey of sodium;(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[1-(2-oxopyrrolidin-3-ylidene)-2-pyridin-4-ylethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride?

The InChIKey is ZHVRFTFKPORXOF-VHXSFILTSA-N. The full InChI is InChI=1S/C23H21N7O6S2.Na.H/c24-23-27-14(9-38-23)15(29-36)19(32)28-16-20(33)30-17(22(34)35)13(8-37-21(16)30)12(11-3-6-26-18(11)31)7-10-1-4-25-5-2-10;;/h1-2,4-5,9,16,21,36H,3,6-8H2,(H2,24,27)(H,26,31)(H,28,32)(H,34,35);;/q;+1;-1/t16-,21-;;/m1../s1.

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

sodium;(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[1-(2-oxopyrrolidin-3-ylidene)-2-pyridin-4-ylethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride has a molecular weight of 579.60 g/mol, XLogP of -2.79, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[1-(2-oxopyrrolidin-3-ylidene)-2-pyridin-4-ylethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride is sourced from PubChem (CID 173319196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).