N-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]-1,3-oxazole-5-carboxamide

C24H20FN5O3S — CID 158526452

About N-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]-1,3-oxazole-5-carboxamide

N-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]-1,3-oxazole-5-carboxamide (PubChem CID 158526452) has the molecular formula C24H20FN5O3S and a molecular weight of 477.52 g/mol. Its IUPAC name is N-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]-1,3-oxazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]-1,3-oxazole-5-carboxamide
• PubChem CID: 158526452
• Molecular Formula: C24H20FN5O3S
• Molecular Weight: 477.52 g/mol
• Exact Mass: 477.13
• IUPAC Name: N-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]-1,3-oxazole-5-carboxamide
• SMILES: [C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccc(CNC(=O)c4cnco4)c(F)c3)C2=S)cc1C
• InChI: InChI=1S/C24H20FN5O3S/c1-14-9-16(7-8-19(14)26-4)29-22(32)24(2,3)30(23(29)34)17-6-5-15(18(25)10-17)11-28-21(31)20-12-27-13-33-20/h5-10,12-13H,11H2,1-3H3,(H,28,31)
• InChIKey: HMVOUCNOUSZZKK-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 83.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.52
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]-1,3-oxazole-5-carboxamide?

The IUPAC name of N-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]-1,3-oxazole-5-carboxamide (CID 158526452) is N-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]-1,3-oxazole-5-carboxamide.

What is the SMILES notation for N-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]-1,3-oxazole-5-carboxamide?

The canonical SMILES for N-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]-1,3-oxazole-5-carboxamide is [C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccc(CNC(=O)c4cnco4)c(F)c3)C2=S)cc1C.

What is the InChIKey of N-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]-1,3-oxazole-5-carboxamide?

The InChIKey is HMVOUCNOUSZZKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN5O3S/c1-14-9-16(7-8-19(14)26-4)29-22(32)24(2,3)30(23(29)34)17-6-5-15(18(25)10-17)11-28-21(31)20-12-27-13-33-20/h5-10,12-13H,11H2,1-3H3,(H,28,31).

What are the key properties of N-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]-1,3-oxazole-5-carboxamide?

N-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]-1,3-oxazole-5-carboxamide has a molecular weight of 477.52 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]methyl]-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 158526452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).