2-[[2-chloro-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]carbamoyloxy]ethyl 2-(dimethylamino)acetate

C26H25ClF3N5O5S — CID 11664444

About 2-[[2-chloro-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]carbamoyloxy]ethyl 2-(dimethylamino)acetate

2-[[2-chloro-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]carbamoyloxy]ethyl 2-(dimethylamino)acetate (PubChem CID 11664444) has the molecular formula C26H25ClF3N5O5S and a molecular weight of 612.03 g/mol. Its IUPAC name is 2-[[2-chloro-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]carbamoyloxy]ethyl 2-(dimethylamino)acetate.

Molecular Properties

• Compound Name: 2-[[2-chloro-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]carbamoyloxy]ethyl 2-(dimethylamino)acetate
• PubChem CID: 11664444
• Molecular Formula: C26H25ClF3N5O5S
• Molecular Weight: 612.03 g/mol
• Exact Mass: 611.12
• IUPAC Name: 2-[[2-chloro-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]carbamoyloxy]ethyl 2-(dimethylamino)acetate
• SMILES: CN(C)CC(=O)OCCOC(=O)Nc1cc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)ccc1Cl
• InChI: InChI=1S/C26H25ClF3N5O5S/c1-25(2)22(37)34(16-6-5-15(13-31)18(11-16)26(28,29)30)24(41)35(25)17-7-8-19(27)20(12-17)32-23(38)40-10-9-39-21(36)14-33(3)4/h5-8,11-12H,9-10,14H2,1-4H3,(H,32,38)
• InChIKey: ZYURTWBZPZPQAF-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 115.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.03
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-chloro-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]carbamoyloxy]ethyl 2-(dimethylamino)acetate?

The IUPAC name of 2-[[2-chloro-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]carbamoyloxy]ethyl 2-(dimethylamino)acetate (CID 11664444) is 2-[[2-chloro-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]carbamoyloxy]ethyl 2-(dimethylamino)acetate.

What is the SMILES notation for 2-[[2-chloro-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]carbamoyloxy]ethyl 2-(dimethylamino)acetate?

The canonical SMILES for 2-[[2-chloro-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]carbamoyloxy]ethyl 2-(dimethylamino)acetate is CN(C)CC(=O)OCCOC(=O)Nc1cc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)ccc1Cl.

What is the InChIKey of 2-[[2-chloro-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]carbamoyloxy]ethyl 2-(dimethylamino)acetate?

The InChIKey is ZYURTWBZPZPQAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClF3N5O5S/c1-25(2)22(37)34(16-6-5-15(13-31)18(11-16)26(28,29)30)24(41)35(25)17-7-8-19(27)20(12-17)32-23(38)40-10-9-39-21(36)14-33(3)4/h5-8,11-12H,9-10,14H2,1-4H3,(H,32,38).

What are the key properties of 2-[[2-chloro-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]carbamoyloxy]ethyl 2-(dimethylamino)acetate?

2-[[2-chloro-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]carbamoyloxy]ethyl 2-(dimethylamino)acetate has a molecular weight of 612.03 g/mol, XLogP of 4.80, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-chloro-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]carbamoyloxy]ethyl 2-(dimethylamino)acetate is sourced from PubChem (CID 11664444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).