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

C20H18N5NaO8S — CID 173367645

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

sodium 2-[(4S)-4-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxo-4-phenyloxolane-2-carboxylate (PubChem CID 173367645) has the molecular formula C20H18N5NaO8S and a molecular weight of 511.45 g/mol. Its IUPAC name is sodium 2-[(4S)-4-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxo-4-phenyloxolane-2-carboxylate.

Molecular Properties

• Compound Name: sodium 2-[(4S)-4-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxo-4-phenyloxolane-2-carboxylate
• PubChem CID: 173367645
• Molecular Formula: C20H18N5NaO8S
• Molecular Weight: 511.45 g/mol
• Exact Mass: 511.08
• IUPAC Name: sodium 2-[(4S)-4-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxo-4-phenyloxolane-2-carboxylate
• SMILES: CON=C(C(=O)N[C@H]1CON(C2(C(=O)[O-])CC(c3ccccc3)C(=O)O2)C1=O)c1csc(N)n1.[Na+]
• InChI: InChI=1S/C20H19N5O8S.Na/c1-31-24-14(13-9-34-19(21)23-13)15(26)22-12-8-32-25(16(12)27)20(18(29)30)7-11(17(28)33-20)10-5-3-2-4-6-10;/h2-6,9,11-12H,7-8H2,1H3,(H2,21,23)(H,22,26)(H,29,30);/q;+1/p-1/t11?,12-,20?;/m0./s1
• InChIKey: ROHQACFWRGNWTL-IJPOJRNGSA-M
• XLogP: -4.48
• TPSA: 185.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.45
LogP ≤ 5	-4.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-methoxyiminoacetyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxo-4-phenyloxolane-2-carboxylate?

The IUPAC name of sodium 2-[(4S)-4-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxo-4-phenyloxolane-2-carboxylate (CID 173367645) is sodium 2-[(4S)-4-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxo-4-phenyloxolane-2-carboxylate.

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

The canonical SMILES for sodium 2-[(4S)-4-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxo-4-phenyloxolane-2-carboxylate is CON=C(C(=O)N[C@H]1CON(C2(C(=O)[O-])CC(c3ccccc3)C(=O)O2)C1=O)c1csc(N)n1.[Na+].

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

The InChIKey is ROHQACFWRGNWTL-IJPOJRNGSA-M. The full InChI is InChI=1S/C20H19N5O8S.Na/c1-31-24-14(13-9-34-19(21)23-13)15(26)22-12-8-32-25(16(12)27)20(18(29)30)7-11(17(28)33-20)10-5-3-2-4-6-10;/h2-6,9,11-12H,7-8H2,1H3,(H2,21,23)(H,22,26)(H,29,30);/q;+1/p-1/t11?,12-,20?;/m0./s1.

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

sodium 2-[(4S)-4-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxo-4-phenyloxolane-2-carboxylate has a molecular weight of 511.45 g/mol, XLogP of -4.48, 7 rotatable bonds, 2 hydrogen bond donors, and 12 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-methoxyiminoacetyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxo-4-phenyloxolane-2-carboxylate is sourced from PubChem (CID 173367645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).