bis(2-[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]-N-methylacetamide);methyl 2-[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]acetate

C66H62F3N11O10S3 — CID 158088160

About bis(2-[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]-N-methylacetamide);methyl 2-[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]acetate

bis(2-[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]-N-methylacetamide);methyl 2-[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]acetate (PubChem CID 158088160) has the molecular formula C66H62F3N11O10S3 and a molecular weight of 1322.48 g/mol. Its IUPAC name is bis(2-[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]-N-methylacetamide);methyl 2-[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]acetate.

Molecular Properties

• Compound Name: bis(2-[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]-N-methylacetamide);methyl 2-[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]acetate
• PubChem CID: 158088160
• Molecular Formula: C66H62F3N11O10S3
• Molecular Weight: 1322.48 g/mol
• Exact Mass: 1321.38
• IUPAC Name: bis(2-[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]-N-methylacetamide);methyl 2-[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]acetate
• SMILES: [C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccc(OCC(=O)NC)c(F)c3)C2=S)cc1C.[C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccc(OCC(=O)NC)c(F)c3)C2=S)cc1C.[C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccc(OCC(=O)OC)c(F)c3)C2=S)cc1C
• InChI: InChI=1S/2C22H21FN4O3S.C22H20FN3O4S/c2*1-13-10-14(6-8-17(13)24-4)26-20(29)22(2,3)27(21(26)31)15-7-9-18(16(23)11-15)30-12-19(28)25-5;1-13-10-14(6-8-17(13)24-4)25-20(28)22(2,3)26(21(25)31)15-7-9-18(16(23)11-15)30-12-19(27)29-5/h2*6-11H,12H2,1-3,5H3,(H,25,28);6-11H,12H2,1-3,5H3
• InChIKey: FNTPVFZPMFVZDC-UHFFFAOYSA-N
• XLogP: 11.61
• TPSA: 195.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1322.48
LogP ≤ 5	11.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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 bis(2-[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]-N-methylacetamide);methyl 2-[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]acetate?

The IUPAC name of bis(2-[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]-N-methylacetamide);methyl 2-[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]acetate (CID 158088160) is bis(2-[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]-N-methylacetamide);methyl 2-[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]acetate.

What is the SMILES notation for bis(2-[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]-N-methylacetamide);methyl 2-[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]acetate?

The canonical SMILES for bis(2-[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]-N-methylacetamide);methyl 2-[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]acetate is [C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccc(OCC(=O)NC)c(F)c3)C2=S)cc1C.[C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccc(OCC(=O)NC)c(F)c3)C2=S)cc1C.[C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(c3ccc(OCC(=O)OC)c(F)c3)C2=S)cc1C.

What is the InChIKey of bis(2-[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]-N-methylacetamide);methyl 2-[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]acetate?

The InChIKey is FNTPVFZPMFVZDC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H21FN4O3S.C22H20FN3O4S/c2*1-13-10-14(6-8-17(13)24-4)26-20(29)22(2,3)27(21(26)31)15-7-9-18(16(23)11-15)30-12-19(28)25-5;1-13-10-14(6-8-17(13)24-4)25-20(28)22(2,3)26(21(25)31)15-7-9-18(16(23)11-15)30-12-19(27)29-5/h2*6-11H,12H2,1-3,5H3,(H,25,28);6-11H,12H2,1-3,5H3.

What are the key properties of bis(2-[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]-N-methylacetamide);methyl 2-[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]acetate?

bis(2-[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]-N-methylacetamide);methyl 2-[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]acetate has a molecular weight of 1322.48 g/mol, XLogP of 11.61, 15 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]-N-methylacetamide);methyl 2-[2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenoxy]acetate is sourced from PubChem (CID 158088160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).