[(5R)-3-[4-(1-carbamothioyl-5,6-dihydro-1,2,4-triazin-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl benzoate

C21H20FN5O4S — CID 88931245

About [(5R)-3-[4-(1-carbamothioyl-5,6-dihydro-1,2,4-triazin-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl benzoate

[(5R)-3-[4-(1-carbamothioyl-5,6-dihydro-1,2,4-triazin-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl benzoate (PubChem CID 88931245) has the molecular formula C21H20FN5O4S and a molecular weight of 457.49 g/mol. Its IUPAC name is [(5R)-3-[4-(1-carbamothioyl-5,6-dihydro-1,2,4-triazin-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(5R)-3-[4-(1-carbamothioyl-5,6-dihydro-1,2,4-triazin-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl benzoate
• PubChem CID: 88931245
• Molecular Formula: C21H20FN5O4S
• Molecular Weight: 457.49 g/mol
• Exact Mass: 457.12
• IUPAC Name: [(5R)-3-[4-(1-carbamothioyl-5,6-dihydro-1,2,4-triazin-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl benzoate
• SMILES: NC(=S)N1CCN(c2ccc(N3C[C@H](COC(=O)c4ccccc4)OC3=O)cc2F)C=N1
• InChI: InChI=1S/C21H20FN5O4S/c22-17-10-15(6-7-18(17)25-8-9-27(20(23)32)24-13-25)26-11-16(31-21(26)29)12-30-19(28)14-4-2-1-3-5-14/h1-7,10,13,16H,8-9,11-12H2,(H2,23,32)/t16-/m1/s1
• InChIKey: ZDACOGXOKLYRFO-MRXNPFEDSA-N
• XLogP: 2.32
• TPSA: 100.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.49
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	1
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 [(5R)-3-[4-(1-carbamothioyl-5,6-dihydro-1,2,4-triazin-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl benzoate?

The IUPAC name of [(5R)-3-[4-(1-carbamothioyl-5,6-dihydro-1,2,4-triazin-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl benzoate (CID 88931245) is [(5R)-3-[4-(1-carbamothioyl-5,6-dihydro-1,2,4-triazin-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl benzoate.

What is the SMILES notation for [(5R)-3-[4-(1-carbamothioyl-5,6-dihydro-1,2,4-triazin-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl benzoate?

The canonical SMILES for [(5R)-3-[4-(1-carbamothioyl-5,6-dihydro-1,2,4-triazin-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl benzoate is NC(=S)N1CCN(c2ccc(N3C[C@H](COC(=O)c4ccccc4)OC3=O)cc2F)C=N1.

What is the InChIKey of [(5R)-3-[4-(1-carbamothioyl-5,6-dihydro-1,2,4-triazin-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl benzoate?

The InChIKey is ZDACOGXOKLYRFO-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H20FN5O4S/c22-17-10-15(6-7-18(17)25-8-9-27(20(23)32)24-13-25)26-11-16(31-21(26)29)12-30-19(28)14-4-2-1-3-5-14/h1-7,10,13,16H,8-9,11-12H2,(H2,23,32)/t16-/m1/s1.

What are the key properties of [(5R)-3-[4-(1-carbamothioyl-5,6-dihydro-1,2,4-triazin-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl benzoate?

[(5R)-3-[4-(1-carbamothioyl-5,6-dihydro-1,2,4-triazin-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl benzoate has a molecular weight of 457.49 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(5R)-3-[4-(1-carbamothioyl-5,6-dihydro-1,2,4-triazin-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl benzoate is sourced from PubChem (CID 88931245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).