sodium 2-[(4S)-4-[[2-(2-amino-1,3-thiazol-4-yl)-2-oxoacetyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate

C13H11N4NaO8S — CID 23696138

About sodium 2-[(4S)-4-[[2-(2-amino-1,3-thiazol-4-yl)-2-oxoacetyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate

sodium 2-[(4S)-4-[[2-(2-amino-1,3-thiazol-4-yl)-2-oxoacetyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate (PubChem CID 23696138) has the molecular formula C13H11N4NaO8S and a molecular weight of 406.31 g/mol. Its IUPAC name is sodium 2-[(4S)-4-[[2-(2-amino-1,3-thiazol-4-yl)-2-oxoacetyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate.

Molecular Properties

• Compound Name: sodium 2-[(4S)-4-[[2-(2-amino-1,3-thiazol-4-yl)-2-oxoacetyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate
• PubChem CID: 23696138
• Molecular Formula: C13H11N4NaO8S
• Molecular Weight: 406.31 g/mol
• Exact Mass: 406.02
• IUPAC Name: sodium 2-[(4S)-4-[[2-(2-amino-1,3-thiazol-4-yl)-2-oxoacetyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate
• SMILES: Nc1nc(C(=O)C(=O)N[C@H]2CON(C3(C(=O)[O-])CCC(=O)O3)C2=O)cs1.[Na+]
• InChI: InChI=1S/C13H12N4O8S.Na/c14-12-16-6(4-26-12)8(19)9(20)15-5-3-24-17(10(5)21)13(11(22)23)2-1-7(18)25-13;/h4-5H,1-3H2,(H2,14,16)(H,15,20)(H,22,23);/q;+1/p-1/t5-,13?;/m0./s1
• InChIKey: XLHAORFPGNOLCP-SXTJHIMCSA-M
• XLogP: -6.05
• TPSA: 181.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	406.31
LogP ≤ 5	-6.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium 2-[(4S)-4-[[2-(2-amino-1,3-thiazol-4-yl)-2-oxoacetyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate?

The IUPAC name of sodium 2-[(4S)-4-[[2-(2-amino-1,3-thiazol-4-yl)-2-oxoacetyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate (CID 23696138) is sodium 2-[(4S)-4-[[2-(2-amino-1,3-thiazol-4-yl)-2-oxoacetyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate.

What is the SMILES notation for sodium 2-[(4S)-4-[[2-(2-amino-1,3-thiazol-4-yl)-2-oxoacetyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate?

The canonical SMILES for sodium 2-[(4S)-4-[[2-(2-amino-1,3-thiazol-4-yl)-2-oxoacetyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate is Nc1nc(C(=O)C(=O)N[C@H]2CON(C3(C(=O)[O-])CCC(=O)O3)C2=O)cs1.[Na+].

What is the InChIKey of sodium 2-[(4S)-4-[[2-(2-amino-1,3-thiazol-4-yl)-2-oxoacetyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate?

The InChIKey is XLHAORFPGNOLCP-SXTJHIMCSA-M. The full InChI is InChI=1S/C13H12N4O8S.Na/c14-12-16-6(4-26-12)8(19)9(20)15-5-3-24-17(10(5)21)13(11(22)23)2-1-7(18)25-13;/h4-5H,1-3H2,(H2,14,16)(H,15,20)(H,22,23);/q;+1/p-1/t5-,13?;/m0./s1.

What are the key properties of sodium 2-[(4S)-4-[[2-(2-amino-1,3-thiazol-4-yl)-2-oxoacetyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate?

sodium 2-[(4S)-4-[[2-(2-amino-1,3-thiazol-4-yl)-2-oxoacetyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate has a molecular weight of 406.31 g/mol, XLogP of -6.05, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 2-[(4S)-4-[[2-(2-amino-1,3-thiazol-4-yl)-2-oxoacetyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate is sourced from PubChem (CID 23696138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).