methyl N-[1-[3-[3-fluoro-4-(3-nitrososulfanylprop-1-en-2-ylamino)phenyl]-2-oxo-1,3-oxazolidin-5-yl]ethyl]carbamate

C16H19FN4O5S — CID 166925734

About methyl N-[1-[3-[3-fluoro-4-(3-nitrososulfanylprop-1-en-2-ylamino)phenyl]-2-oxo-1,3-oxazolidin-5-yl]ethyl]carbamate

methyl N-[1-[3-[3-fluoro-4-(3-nitrososulfanylprop-1-en-2-ylamino)phenyl]-2-oxo-1,3-oxazolidin-5-yl]ethyl]carbamate (PubChem CID 166925734) has the molecular formula C16H19FN4O5S and a molecular weight of 398.42 g/mol. Its IUPAC name is methyl N-[1-[3-[3-fluoro-4-(3-nitrososulfanylprop-1-en-2-ylamino)phenyl]-2-oxo-1,3-oxazolidin-5-yl]ethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[3-[3-fluoro-4-(3-nitrososulfanylprop-1-en-2-ylamino)phenyl]-2-oxo-1,3-oxazolidin-5-yl]ethyl]carbamate
• PubChem CID: 166925734
• Molecular Formula: C16H19FN4O5S
• Molecular Weight: 398.42 g/mol
• Exact Mass: 398.11
• IUPAC Name: methyl N-[1-[3-[3-fluoro-4-(3-nitrososulfanylprop-1-en-2-ylamino)phenyl]-2-oxo-1,3-oxazolidin-5-yl]ethyl]carbamate
• SMILES: C=C(CSN=O)Nc1ccc(N2CC(C(C)NC(=O)OC)OC2=O)cc1F
• InChI: InChI=1S/C16H19FN4O5S/c1-9(8-27-20-24)18-13-5-4-11(6-12(13)17)21-7-14(26-16(21)23)10(2)19-15(22)25-3/h4-6,10,14,18H,1,7-8H2,2-3H3,(H,19,22)
• InChIKey: NTXWAZFDSQVDLP-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 109.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.42
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[3-[3-fluoro-4-(3-nitrososulfanylprop-1-en-2-ylamino)phenyl]-2-oxo-1,3-oxazolidin-5-yl]ethyl]carbamate?

The IUPAC name of methyl N-[1-[3-[3-fluoro-4-(3-nitrososulfanylprop-1-en-2-ylamino)phenyl]-2-oxo-1,3-oxazolidin-5-yl]ethyl]carbamate (CID 166925734) is methyl N-[1-[3-[3-fluoro-4-(3-nitrososulfanylprop-1-en-2-ylamino)phenyl]-2-oxo-1,3-oxazolidin-5-yl]ethyl]carbamate.

What is the SMILES notation for methyl N-[1-[3-[3-fluoro-4-(3-nitrososulfanylprop-1-en-2-ylamino)phenyl]-2-oxo-1,3-oxazolidin-5-yl]ethyl]carbamate?

The canonical SMILES for methyl N-[1-[3-[3-fluoro-4-(3-nitrososulfanylprop-1-en-2-ylamino)phenyl]-2-oxo-1,3-oxazolidin-5-yl]ethyl]carbamate is C=C(CSN=O)Nc1ccc(N2CC(C(C)NC(=O)OC)OC2=O)cc1F.

What is the InChIKey of methyl N-[1-[3-[3-fluoro-4-(3-nitrososulfanylprop-1-en-2-ylamino)phenyl]-2-oxo-1,3-oxazolidin-5-yl]ethyl]carbamate?

The InChIKey is NTXWAZFDSQVDLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN4O5S/c1-9(8-27-20-24)18-13-5-4-11(6-12(13)17)21-7-14(26-16(21)23)10(2)19-15(22)25-3/h4-6,10,14,18H,1,7-8H2,2-3H3,(H,19,22).

What are the key properties of methyl N-[1-[3-[3-fluoro-4-(3-nitrososulfanylprop-1-en-2-ylamino)phenyl]-2-oxo-1,3-oxazolidin-5-yl]ethyl]carbamate?

methyl N-[1-[3-[3-fluoro-4-(3-nitrososulfanylprop-1-en-2-ylamino)phenyl]-2-oxo-1,3-oxazolidin-5-yl]ethyl]carbamate has a molecular weight of 398.42 g/mol, XLogP of 3.24, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[3-[3-fluoro-4-(3-nitrososulfanylprop-1-en-2-ylamino)phenyl]-2-oxo-1,3-oxazolidin-5-yl]ethyl]carbamate is sourced from PubChem (CID 166925734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).