sodium 2-[4-[[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]methyl]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate

C17H17ClN5NaO9S — CID 88595405

About sodium 2-[4-[[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]methyl]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate

sodium 2-[4-[[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]methyl]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate (PubChem CID 88595405) has the molecular formula C17H17ClN5NaO9S and a molecular weight of 525.86 g/mol. Its IUPAC name is sodium 2-[4-[[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]methyl]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate.

Molecular Properties

• Compound Name: sodium 2-[4-[[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]methyl]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate
• PubChem CID: 88595405
• Molecular Formula: C17H17ClN5NaO9S
• Molecular Weight: 525.86 g/mol
• Exact Mass: 525.03
• IUPAC Name: sodium 2-[4-[[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]methyl]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate
• SMILES: CO/N=C(\C(=O)NCC1CON(C2(C(=O)[O-])CCC(=O)O2)C1=O)c1csc(NC(=O)CCl)n1.[Na+]
• InChI: InChI=1S/C17H18ClN5O9S.Na/c1-30-22-12(9-7-33-16(20-9)21-10(24)4-18)13(26)19-5-8-6-31-23(14(8)27)17(15(28)29)3-2-11(25)32-17;/h7-8H,2-6H2,1H3,(H,19,26)(H,28,29)(H,20,21,24);/q;+1/p-1/b22-12-
• InChIKey: AASOULMESMSQBY-UMSFUEGVSA-M
• XLogP: -5.04
• TPSA: 188.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.86
LogP ≤ 5	-5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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-[4-[[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]methyl]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate?

The IUPAC name of sodium 2-[4-[[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]methyl]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate (CID 88595405) is sodium 2-[4-[[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]methyl]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate.

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

The canonical SMILES for sodium 2-[4-[[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]methyl]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate is CO/N=C(\C(=O)NCC1CON(C2(C(=O)[O-])CCC(=O)O2)C1=O)c1csc(NC(=O)CCl)n1.[Na+].

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

The InChIKey is AASOULMESMSQBY-UMSFUEGVSA-M. The full InChI is InChI=1S/C17H18ClN5O9S.Na/c1-30-22-12(9-7-33-16(20-9)21-10(24)4-18)13(26)19-5-8-6-31-23(14(8)27)17(15(28)29)3-2-11(25)32-17;/h7-8H,2-6H2,1H3,(H,19,26)(H,28,29)(H,20,21,24);/q;+1/p-1/b22-12-;.

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

sodium 2-[4-[[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]methyl]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate has a molecular weight of 525.86 g/mol, XLogP of -5.04, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 2-[4-[[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]methyl]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate is sourced from PubChem (CID 88595405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).