O-(2-hydroxyethyl) N-[[2-oxo-3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]carbamothioate

C16H19N3O6S — CID 21026220

About O-(2-hydroxyethyl) N-[[2-oxo-3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]carbamothioate

O-(2-hydroxyethyl) N-[[2-oxo-3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]carbamothioate (PubChem CID 21026220) has the molecular formula C16H19N3O6S and a molecular weight of 381.41 g/mol. Its IUPAC name is O-(2-hydroxyethyl) N-[[2-oxo-3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]carbamothioate.

Molecular Properties

• Compound Name: O-(2-hydroxyethyl) N-[[2-oxo-3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]carbamothioate
• PubChem CID: 21026220
• Molecular Formula: C16H19N3O6S
• Molecular Weight: 381.41 g/mol
• Exact Mass: 381.10
• IUPAC Name: O-(2-hydroxyethyl) N-[[2-oxo-3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]carbamothioate
• SMILES: O=C1OCCN1c1ccc(N2CC(CNC(=S)OCCO)OC2=O)cc1
• InChI: InChI=1S/C16H19N3O6S/c20-6-8-23-14(26)17-9-13-10-19(16(22)25-13)12-3-1-11(2-4-12)18-5-7-24-15(18)21/h1-4,13,20H,5-10H2,(H,17,26)
• InChIKey: JMWXFFQPZKUIFY-UHFFFAOYSA-N
• XLogP: 0.85
• TPSA: 100.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	381.41
LogP ≤ 5	0.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of O-(2-hydroxyethyl) N-[[2-oxo-3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]carbamothioate?

The IUPAC name of O-(2-hydroxyethyl) N-[[2-oxo-3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]carbamothioate (CID 21026220) is O-(2-hydroxyethyl) N-[[2-oxo-3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]carbamothioate.

What is the SMILES notation for O-(2-hydroxyethyl) N-[[2-oxo-3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]carbamothioate?

The canonical SMILES for O-(2-hydroxyethyl) N-[[2-oxo-3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]carbamothioate is O=C1OCCN1c1ccc(N2CC(CNC(=S)OCCO)OC2=O)cc1.

What is the InChIKey of O-(2-hydroxyethyl) N-[[2-oxo-3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]carbamothioate?

The InChIKey is JMWXFFQPZKUIFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O6S/c20-6-8-23-14(26)17-9-13-10-19(16(22)25-13)12-3-1-11(2-4-12)18-5-7-24-15(18)21/h1-4,13,20H,5-10H2,(H,17,26).

What are the key properties of O-(2-hydroxyethyl) N-[[2-oxo-3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]carbamothioate?

O-(2-hydroxyethyl) N-[[2-oxo-3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]carbamothioate has a molecular weight of 381.41 g/mol, XLogP of 0.85, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for O-(2-hydroxyethyl) N-[[2-oxo-3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]carbamothioate is sourced from PubChem (CID 21026220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).