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

C26H25ClF3N5O5S — CID 87800603

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

2-[[2-chloro-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]carbamoyloxy]ethyl 2-amino-2-methylpropanoate (PubChem CID 87800603) 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-amino-2-methylpropanoate.

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-amino-2-methylpropanoate
• PubChem CID: 87800603
• 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-amino-2-methylpropanoate
• SMILES: CC(C)(N)C(=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/c1-24(2,32)21(37)39-9-10-40-22(38)33-19-12-16(7-8-18(19)27)35-23(41)34(20(36)25(35,3)4)15-6-5-14(13-31)17(11-15)26(28,29)30/h5-8,11-12H,9-10,32H2,1-4H3,(H,33,38)
• InChIKey: JQPUHQFIFWBIJL-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 137.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.03
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	2
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-amino-2-methylpropanoate?

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-amino-2-methylpropanoate (CID 87800603) is 2-[[2-chloro-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]carbamoyloxy]ethyl 2-amino-2-methylpropanoate.

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-amino-2-methylpropanoate?

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-amino-2-methylpropanoate is CC(C)(N)C(=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-amino-2-methylpropanoate?

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

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-amino-2-methylpropanoate?

2-[[2-chloro-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]carbamoyloxy]ethyl 2-amino-2-methylpropanoate has a molecular weight of 612.03 g/mol, XLogP of 4.98, 7 rotatable bonds, 2 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-amino-2-methylpropanoate is sourced from PubChem (CID 87800603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).