N-[[(5S)-3-[3-fluoro-4-[[4-[(E)-3-hydroxyprop-1-enyl]-7-oxocyclohepta-1,3,5-trien-1-yl]amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide

C22H22FN3O4S — CID 143555085

About N-[[(5S)-3-[3-fluoro-4-[[4-[(E)-3-hydroxyprop-1-enyl]-7-oxocyclohepta-1,3,5-trien-1-yl]amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide

N-[[(5S)-3-[3-fluoro-4-[[4-[(E)-3-hydroxyprop-1-enyl]-7-oxocyclohepta-1,3,5-trien-1-yl]amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide (PubChem CID 143555085) has the molecular formula C22H22FN3O4S and a molecular weight of 443.50 g/mol. Its IUPAC name is N-[[(5S)-3-[3-fluoro-4-[[4-[(E)-3-hydroxyprop-1-enyl]-7-oxocyclohepta-1,3,5-trien-1-yl]amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide.

Molecular Properties

• Compound Name: N-[[(5S)-3-[3-fluoro-4-[[4-[(E)-3-hydroxyprop-1-enyl]-7-oxocyclohepta-1,3,5-trien-1-yl]amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
• PubChem CID: 143555085
• Molecular Formula: C22H22FN3O4S
• Molecular Weight: 443.50 g/mol
• Exact Mass: 443.13
• IUPAC Name: N-[[(5S)-3-[3-fluoro-4-[[4-[(E)-3-hydroxyprop-1-enyl]-7-oxocyclohepta-1,3,5-trien-1-yl]amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
• SMILES: CC(=S)NC[C@H]1CN(c2ccc(Nc3ccc(/C=C/CO)ccc3=O)c(F)c2)C(=O)O1
• InChI: InChI=1S/C22H22FN3O4S/c1-14(31)24-12-17-13-26(22(29)30-17)16-6-8-19(18(23)11-16)25-20-7-4-15(3-2-10-27)5-9-21(20)28/h2-9,11,17,27H,10,12-13H2,1H3,(H,24,31)(H,25,28)/b3-2+/t17-/m0/s1
• InChIKey: PUZLBIKXJHIVKU-YATRRXNKSA-N
• XLogP: 3.20
• TPSA: 90.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.50
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	3
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 N-[[(5S)-3-[3-fluoro-4-[[4-[(E)-3-hydroxyprop-1-enyl]-7-oxocyclohepta-1,3,5-trien-1-yl]amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide?

The IUPAC name of N-[[(5S)-3-[3-fluoro-4-[[4-[(E)-3-hydroxyprop-1-enyl]-7-oxocyclohepta-1,3,5-trien-1-yl]amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide (CID 143555085) is N-[[(5S)-3-[3-fluoro-4-[[4-[(E)-3-hydroxyprop-1-enyl]-7-oxocyclohepta-1,3,5-trien-1-yl]amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide.

What is the SMILES notation for N-[[(5S)-3-[3-fluoro-4-[[4-[(E)-3-hydroxyprop-1-enyl]-7-oxocyclohepta-1,3,5-trien-1-yl]amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide?

The canonical SMILES for N-[[(5S)-3-[3-fluoro-4-[[4-[(E)-3-hydroxyprop-1-enyl]-7-oxocyclohepta-1,3,5-trien-1-yl]amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide is CC(=S)NC[C@H]1CN(c2ccc(Nc3ccc(/C=C/CO)ccc3=O)c(F)c2)C(=O)O1.

What is the InChIKey of N-[[(5S)-3-[3-fluoro-4-[[4-[(E)-3-hydroxyprop-1-enyl]-7-oxocyclohepta-1,3,5-trien-1-yl]amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide?

The InChIKey is PUZLBIKXJHIVKU-YATRRXNKSA-N. The full InChI is InChI=1S/C22H22FN3O4S/c1-14(31)24-12-17-13-26(22(29)30-17)16-6-8-19(18(23)11-16)25-20-7-4-15(3-2-10-27)5-9-21(20)28/h2-9,11,17,27H,10,12-13H2,1H3,(H,24,31)(H,25,28)/b3-2+/t17-/m0/s1.

What are the key properties of N-[[(5S)-3-[3-fluoro-4-[[4-[(E)-3-hydroxyprop-1-enyl]-7-oxocyclohepta-1,3,5-trien-1-yl]amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide?

N-[[(5S)-3-[3-fluoro-4-[[4-[(E)-3-hydroxyprop-1-enyl]-7-oxocyclohepta-1,3,5-trien-1-yl]amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide has a molecular weight of 443.50 g/mol, XLogP of 3.20, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(5S)-3-[3-fluoro-4-[[4-[(E)-3-hydroxyprop-1-enyl]-7-oxocyclohepta-1,3,5-trien-1-yl]amino]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide is sourced from PubChem (CID 143555085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).