1-[3-fluoro-4-[(3R)-4-hydroxyoxolan-3-yl]oxyphenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one

C23H22FN3O4S — CID 157362757

About 1-[3-fluoro-4-[(3R)-4-hydroxyoxolan-3-yl]oxyphenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one

1-[3-fluoro-4-[(3R)-4-hydroxyoxolan-3-yl]oxyphenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 157362757) has the molecular formula C23H22FN3O4S and a molecular weight of 455.51 g/mol. Its IUPAC name is 1-[3-fluoro-4-[(3R)-4-hydroxyoxolan-3-yl]oxyphenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

• Compound Name: 1-[3-fluoro-4-[(3R)-4-hydroxyoxolan-3-yl]oxyphenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one
• PubChem CID: 157362757
• Molecular Formula: C23H22FN3O4S
• Molecular Weight: 455.51 g/mol
• Exact Mass: 455.13
• IUPAC Name: 1-[3-fluoro-4-[(3R)-4-hydroxyoxolan-3-yl]oxyphenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one
• SMILES: [C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccc(O[C@@H]4COCC4O)c(F)c3)C2=S)cc1C
• InChI: InChI=1S/C23H22FN3O4S/c1-13-9-14(5-7-17(13)25-4)26-21(29)23(2,3)27(22(26)32)15-6-8-19(16(24)10-15)31-20-12-30-11-18(20)28/h5-10,18,20,28H,11-12H2,1-3H3/t18?,20-/m1/s1
• InChIKey: FGNXCNZFPLWJMZ-ROPPNANJSA-N
• XLogP: 3.74
• TPSA: 66.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.51
LogP ≤ 5	3.74
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 1-[3-fluoro-4-[(3R)-4-hydroxyoxolan-3-yl]oxyphenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one?

The IUPAC name of 1-[3-fluoro-4-[(3R)-4-hydroxyoxolan-3-yl]oxyphenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one (CID 157362757) is 1-[3-fluoro-4-[(3R)-4-hydroxyoxolan-3-yl]oxyphenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one.

What is the SMILES notation for 1-[3-fluoro-4-[(3R)-4-hydroxyoxolan-3-yl]oxyphenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one?

The canonical SMILES for 1-[3-fluoro-4-[(3R)-4-hydroxyoxolan-3-yl]oxyphenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one is [C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccc(O[C@@H]4COCC4O)c(F)c3)C2=S)cc1C.

What is the InChIKey of 1-[3-fluoro-4-[(3R)-4-hydroxyoxolan-3-yl]oxyphenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one?

The InChIKey is FGNXCNZFPLWJMZ-ROPPNANJSA-N. The full InChI is InChI=1S/C23H22FN3O4S/c1-13-9-14(5-7-17(13)25-4)26-21(29)23(2,3)27(22(26)32)15-6-8-19(16(24)10-15)31-20-12-30-11-18(20)28/h5-10,18,20,28H,11-12H2,1-3H3/t18?,20-/m1/s1.

What are the key properties of 1-[3-fluoro-4-[(3R)-4-hydroxyoxolan-3-yl]oxyphenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one?

1-[3-fluoro-4-[(3R)-4-hydroxyoxolan-3-yl]oxyphenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 455.51 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-fluoro-4-[(3R)-4-hydroxyoxolan-3-yl]oxyphenyl]-3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 157362757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).