sodium;bis(N-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide);methanol;methanolate;sulfane;hydrate

C34H51F2N6NaO9S3 — CID 161348705

About sodium;bis(N-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide);methanol;methanolate;sulfane;hydrate

sodium;bis(N-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide);methanol;methanolate;sulfane;hydrate (PubChem CID 161348705) has the molecular formula C34H51F2N6NaO9S3 and a molecular weight of 845.00 g/mol. Its IUPAC name is sodium;bis(N-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide);methanol;methanolate;sulfane;hydrate.

Molecular Properties

• Compound Name: sodium;bis(N-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide);methanol;methanolate;sulfane;hydrate
• PubChem CID: 161348705
• Molecular Formula: C34H51F2N6NaO9S3
• Molecular Weight: 845.00 g/mol
• Exact Mass: 844.27
• IUPAC Name: sodium;bis(N-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide);methanol;methanolate;sulfane;hydrate
• SMILES: CC(=S)NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1.CC(=S)NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1.CO.C[O-].O.S.[Na+]
• InChI: InChI=1S/2C16H20FN3O3S.CH4O.CH3O.Na.H2O.H2S/c2*1-11(24)18-9-13-10-20(16(21)23-13)12-2-3-15(14(17)8-12)19-4-6-22-7-5-19;2*1-2;;;/h2*2-3,8,13H,4-7,9-10H2,1H3,(H,18,24);2H,1H3;1H3;;2*1H2/q;;;-1;+1;;/t2*13-;;;;;/m00...../s1
• InChIKey: LDUALKPWFGRYHP-MBEWOGCRSA-N
• XLogP: -1.27
• TPSA: 182.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	845.00
LogP ≤ 5	-1.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;bis(N-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide);methanol;methanolate;sulfane;hydrate?

The IUPAC name of sodium;bis(N-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide);methanol;methanolate;sulfane;hydrate (CID 161348705) is sodium;bis(N-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide);methanol;methanolate;sulfane;hydrate.

What is the SMILES notation for sodium;bis(N-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide);methanol;methanolate;sulfane;hydrate?

The canonical SMILES for sodium;bis(N-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide);methanol;methanolate;sulfane;hydrate is CC(=S)NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1.CC(=S)NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1.CO.C[O-].O.S.[Na+].

What is the InChIKey of sodium;bis(N-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide);methanol;methanolate;sulfane;hydrate?

The InChIKey is LDUALKPWFGRYHP-MBEWOGCRSA-N. The full InChI is InChI=1S/2C16H20FN3O3S.CH4O.CH3O.Na.H2O.H2S/c2*1-11(24)18-9-13-10-20(16(21)23-13)12-2-3-15(14(17)8-12)19-4-6-22-7-5-19;2*1-2;;;/h2*2-3,8,13H,4-7,9-10H2,1H3,(H,18,24);2H,1H3;1H3;;2*1H2/q;;;-1;+1;;/t2*13-;;;;;/m00...../s1.

What are the key properties of sodium;bis(N-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide);methanol;methanolate;sulfane;hydrate?

sodium;bis(N-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide);methanol;methanolate;sulfane;hydrate has a molecular weight of 845.00 g/mol, XLogP of -1.27, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;bis(N-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide);methanol;methanolate;sulfane;hydrate is sourced from PubChem (CID 161348705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).