N-[[(5S)-3-[3-fluoro-4-[5-(methylaminomethyl)-1,3,4-thiadiazol-2-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide

C16H18FN5O2S2 — CID 3003160

About N-[[(5S)-3-[3-fluoro-4-[5-(methylaminomethyl)-1,3,4-thiadiazol-2-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide

N-[[(5S)-3-[3-fluoro-4-[5-(methylaminomethyl)-1,3,4-thiadiazol-2-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide (PubChem CID 3003160) has the molecular formula C16H18FN5O2S2 and a molecular weight of 395.49 g/mol. Its IUPAC name is N-[[(5S)-3-[3-fluoro-4-[5-(methylaminomethyl)-1,3,4-thiadiazol-2-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide.

Molecular Properties

• Compound Name: N-[[(5S)-3-[3-fluoro-4-[5-(methylaminomethyl)-1,3,4-thiadiazol-2-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
• PubChem CID: 3003160
• Molecular Formula: C16H18FN5O2S2
• Molecular Weight: 395.49 g/mol
• Exact Mass: 395.09
• IUPAC Name: N-[[(5S)-3-[3-fluoro-4-[5-(methylaminomethyl)-1,3,4-thiadiazol-2-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
• SMILES: CNCc1nnc(-c2ccc(N3C[C@H](CNC(C)=S)OC3=O)cc2F)s1
• InChI: InChI=1S/C16H18FN5O2S2/c1-9(25)19-6-11-8-22(16(23)24-11)10-3-4-12(13(17)5-10)15-21-20-14(26-15)7-18-2/h3-5,11,18H,6-8H2,1-2H3,(H,19,25)/t11-/m0/s1
• InChIKey: DPUSWKPWBMDHQO-NSHDSACASA-N
• XLogP: 2.33
• TPSA: 79.38 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	395.49
LogP ≤ 5	2.33
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 N-[[(5S)-3-[3-fluoro-4-[5-(methylaminomethyl)-1,3,4-thiadiazol-2-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide?

The IUPAC name of N-[[(5S)-3-[3-fluoro-4-[5-(methylaminomethyl)-1,3,4-thiadiazol-2-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide (CID 3003160) is N-[[(5S)-3-[3-fluoro-4-[5-(methylaminomethyl)-1,3,4-thiadiazol-2-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide.

What is the SMILES notation for N-[[(5S)-3-[3-fluoro-4-[5-(methylaminomethyl)-1,3,4-thiadiazol-2-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide?

The canonical SMILES for N-[[(5S)-3-[3-fluoro-4-[5-(methylaminomethyl)-1,3,4-thiadiazol-2-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide is CNCc1nnc(-c2ccc(N3C[C@H](CNC(C)=S)OC3=O)cc2F)s1.

What is the InChIKey of N-[[(5S)-3-[3-fluoro-4-[5-(methylaminomethyl)-1,3,4-thiadiazol-2-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide?

The InChIKey is DPUSWKPWBMDHQO-NSHDSACASA-N. The full InChI is InChI=1S/C16H18FN5O2S2/c1-9(25)19-6-11-8-22(16(23)24-11)10-3-4-12(13(17)5-10)15-21-20-14(26-15)7-18-2/h3-5,11,18H,6-8H2,1-2H3,(H,19,25)/t11-/m0/s1.

What are the key properties of N-[[(5S)-3-[3-fluoro-4-[5-(methylaminomethyl)-1,3,4-thiadiazol-2-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide?

N-[[(5S)-3-[3-fluoro-4-[5-(methylaminomethyl)-1,3,4-thiadiazol-2-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide has a molecular weight of 395.49 g/mol, XLogP of 2.33, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(5S)-3-[3-fluoro-4-[5-(methylaminomethyl)-1,3,4-thiadiazol-2-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide is sourced from PubChem (CID 3003160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).