ethyl (E)-3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]prop-2-enoate

C24H19F4N3O3S — CID 130276564

About ethyl (E)-3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]prop-2-enoate

ethyl (E)-3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]prop-2-enoate (PubChem CID 130276564) has the molecular formula C24H19F4N3O3S and a molecular weight of 505.49 g/mol. Its IUPAC name is ethyl (E)-3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]prop-2-enoate.

Molecular Properties

• Compound Name: ethyl (E)-3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]prop-2-enoate
• PubChem CID: 130276564
• Molecular Formula: C24H19F4N3O3S
• Molecular Weight: 505.49 g/mol
• Exact Mass: 505.11
• IUPAC Name: ethyl (E)-3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]prop-2-enoate
• SMILES: CCOC(=O)/C=C/c1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)cc1F
• InChI: InChI=1S/C24H19F4N3O3S/c1-4-34-20(32)10-7-14-5-9-17(12-19(14)25)31-22(35)30(21(33)23(31,2)3)16-8-6-15(13-29)18(11-16)24(26,27)28/h5-12H,4H2,1-3H3/b10-7+
• InChIKey: QDJTVUADNFAKEM-JXMROGBWSA-N
• XLogP: 5.21
• TPSA: 73.64 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.49
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]prop-2-enoate?

The IUPAC name of ethyl (E)-3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]prop-2-enoate (CID 130276564) is ethyl (E)-3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]prop-2-enoate.

What is the SMILES notation for ethyl (E)-3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]prop-2-enoate?

The canonical SMILES for ethyl (E)-3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)cc1F.

What is the InChIKey of ethyl (E)-3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]prop-2-enoate?

The InChIKey is QDJTVUADNFAKEM-JXMROGBWSA-N. The full InChI is InChI=1S/C24H19F4N3O3S/c1-4-34-20(32)10-7-14-5-9-17(12-19(14)25)31-22(35)30(21(33)23(31,2)3)16-8-6-15(13-29)18(11-16)24(26,27)28/h5-12H,4H2,1-3H3/b10-7+.

What are the key properties of ethyl (E)-3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]prop-2-enoate?

ethyl (E)-3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]prop-2-enoate has a molecular weight of 505.49 g/mol, XLogP of 5.21, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E)-3-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorophenyl]prop-2-enoate is sourced from PubChem (CID 130276564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).