O-ethyl N-[[(5S)-3-[(3aS)-9-fluoro-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzoxazin-7-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate

C18H22FN3O4S — CID 10894543

About O-ethyl N-[[(5S)-3-[(3aS)-9-fluoro-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzoxazin-7-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate

O-ethyl N-[[(5S)-3-[(3aS)-9-fluoro-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzoxazin-7-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate (PubChem CID 10894543) has the molecular formula C18H22FN3O4S and a molecular weight of 395.46 g/mol. Its IUPAC name is O-ethyl N-[[(5S)-3-[(3aS)-9-fluoro-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzoxazin-7-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate.

Molecular Properties

• Compound Name: O-ethyl N-[[(5S)-3-[(3aS)-9-fluoro-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzoxazin-7-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate
• PubChem CID: 10894543
• Molecular Formula: C18H22FN3O4S
• Molecular Weight: 395.46 g/mol
• Exact Mass: 395.13
• IUPAC Name: O-ethyl N-[[(5S)-3-[(3aS)-9-fluoro-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzoxazin-7-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate
• SMILES: CCOC(=S)NC[C@H]1CN(c2cc(F)c3c(c2)OC[C@@H]2CCCN32)C(=O)O1
• InChI: InChI=1S/C18H22FN3O4S/c1-2-24-17(27)20-8-13-9-22(18(23)26-13)12-6-14(19)16-15(7-12)25-10-11-4-3-5-21(11)16/h6-7,11,13H,2-5,8-10H2,1H3,(H,20,27)/t11-,13-/m0/s1
• InChIKey: JPOYNNUGQHCDRI-AAEUAGOBSA-N
• XLogP: 2.42
• TPSA: 63.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.46
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of O-ethyl N-[[(5S)-3-[(3aS)-9-fluoro-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzoxazin-7-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate?

The IUPAC name of O-ethyl N-[[(5S)-3-[(3aS)-9-fluoro-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzoxazin-7-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate (CID 10894543) is O-ethyl N-[[(5S)-3-[(3aS)-9-fluoro-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzoxazin-7-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate.

What is the SMILES notation for O-ethyl N-[[(5S)-3-[(3aS)-9-fluoro-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzoxazin-7-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate?

The canonical SMILES for O-ethyl N-[[(5S)-3-[(3aS)-9-fluoro-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzoxazin-7-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate is CCOC(=S)NC[C@H]1CN(c2cc(F)c3c(c2)OC[C@@H]2CCCN32)C(=O)O1.

What is the InChIKey of O-ethyl N-[[(5S)-3-[(3aS)-9-fluoro-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzoxazin-7-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate?

The InChIKey is JPOYNNUGQHCDRI-AAEUAGOBSA-N. The full InChI is InChI=1S/C18H22FN3O4S/c1-2-24-17(27)20-8-13-9-22(18(23)26-13)12-6-14(19)16-15(7-12)25-10-11-4-3-5-21(11)16/h6-7,11,13H,2-5,8-10H2,1H3,(H,20,27)/t11-,13-/m0/s1.

What are the key properties of O-ethyl N-[[(5S)-3-[(3aS)-9-fluoro-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzoxazin-7-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate?

O-ethyl N-[[(5S)-3-[(3aS)-9-fluoro-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzoxazin-7-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate has a molecular weight of 395.46 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for O-ethyl N-[[(5S)-3-[(3aS)-9-fluoro-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzoxazin-7-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate is sourced from PubChem (CID 10894543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).