N-[[(5S)-3-[4-[(5-cyano-7-oxocyclohepta-1,3,5-trien-1-yl)amino]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroethanethioamide

C20H15F3N4O3S — CID 143554870

About N-[[(5S)-3-[4-[(5-cyano-7-oxocyclohepta-1,3,5-trien-1-yl)amino]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroethanethioamide

N-[[(5S)-3-[4-[(5-cyano-7-oxocyclohepta-1,3,5-trien-1-yl)amino]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroethanethioamide (PubChem CID 143554870) has the molecular formula C20H15F3N4O3S and a molecular weight of 448.43 g/mol. Its IUPAC name is N-[[(5S)-3-[4-[(5-cyano-7-oxocyclohepta-1,3,5-trien-1-yl)amino]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroethanethioamide.

Molecular Properties

• Compound Name: N-[[(5S)-3-[4-[(5-cyano-7-oxocyclohepta-1,3,5-trien-1-yl)amino]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroethanethioamide
• PubChem CID: 143554870
• Molecular Formula: C20H15F3N4O3S
• Molecular Weight: 448.43 g/mol
• Exact Mass: 448.08
• IUPAC Name: N-[[(5S)-3-[4-[(5-cyano-7-oxocyclohepta-1,3,5-trien-1-yl)amino]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroethanethioamide
• SMILES: N#Cc1cccc(Nc2ccc(N3C[C@H](CNC(=S)C(F)F)OC3=O)cc2F)c(=O)c1
• InChI: InChI=1S/C20H15F3N4O3S/c21-14-7-12(27-10-13(30-20(27)29)9-25-19(31)18(22)23)4-5-15(14)26-16-3-1-2-11(8-24)6-17(16)28/h1-7,13,18H,9-10H2,(H,25,31)(H,26,28)/t13-/m0/s1
• InChIKey: VRAJIGPSCDJWHX-ZDUSSCGKSA-N
• XLogP: 3.31
• TPSA: 94.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.43
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	2
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-[4-[(5-cyano-7-oxocyclohepta-1,3,5-trien-1-yl)amino]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroethanethioamide?

The IUPAC name of N-[[(5S)-3-[4-[(5-cyano-7-oxocyclohepta-1,3,5-trien-1-yl)amino]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroethanethioamide (CID 143554870) is N-[[(5S)-3-[4-[(5-cyano-7-oxocyclohepta-1,3,5-trien-1-yl)amino]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroethanethioamide.

What is the SMILES notation for N-[[(5S)-3-[4-[(5-cyano-7-oxocyclohepta-1,3,5-trien-1-yl)amino]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroethanethioamide?

The canonical SMILES for N-[[(5S)-3-[4-[(5-cyano-7-oxocyclohepta-1,3,5-trien-1-yl)amino]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroethanethioamide is N#Cc1cccc(Nc2ccc(N3C[C@H](CNC(=S)C(F)F)OC3=O)cc2F)c(=O)c1.

What is the InChIKey of N-[[(5S)-3-[4-[(5-cyano-7-oxocyclohepta-1,3,5-trien-1-yl)amino]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroethanethioamide?

The InChIKey is VRAJIGPSCDJWHX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H15F3N4O3S/c21-14-7-12(27-10-13(30-20(27)29)9-25-19(31)18(22)23)4-5-15(14)26-16-3-1-2-11(8-24)6-17(16)28/h1-7,13,18H,9-10H2,(H,25,31)(H,26,28)/t13-/m0/s1.

What are the key properties of N-[[(5S)-3-[4-[(5-cyano-7-oxocyclohepta-1,3,5-trien-1-yl)amino]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroethanethioamide?

N-[[(5S)-3-[4-[(5-cyano-7-oxocyclohepta-1,3,5-trien-1-yl)amino]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroethanethioamide has a molecular weight of 448.43 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(5S)-3-[4-[(5-cyano-7-oxocyclohepta-1,3,5-trien-1-yl)amino]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-difluoroethanethioamide is sourced from PubChem (CID 143554870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).