methyl 2-[(5Z)-5-[[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-3-(4-ethylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate

C26H20ClF3N2O4S — CID 126064262

About methyl 2-[(5Z)-5-[[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-3-(4-ethylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate

methyl 2-[(5Z)-5-[[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-3-(4-ethylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate (PubChem CID 126064262) has the molecular formula C26H20ClF3N2O4S and a molecular weight of 548.97 g/mol. Its IUPAC name is methyl 2-[(5Z)-5-[[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-3-(4-ethylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(5Z)-5-[[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-3-(4-ethylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
• PubChem CID: 126064262
• Molecular Formula: C26H20ClF3N2O4S
• Molecular Weight: 548.97 g/mol
• Exact Mass: 548.08
• IUPAC Name: methyl 2-[(5Z)-5-[[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-3-(4-ethylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
• SMILES: CCc1ccc(N2C(=O)/C(=C/c3ccc(-c4ccc(Cl)c(C(F)(F)F)c4)o3)N(CC(=O)OC)C2=S)cc1
• InChI: InChI=1S/C26H20ClF3N2O4S/c1-3-15-4-7-17(8-5-15)32-24(34)21(31(25(32)37)14-23(33)35-2)13-18-9-11-22(36-18)16-6-10-20(27)19(12-16)26(28,29)30/h4-13H,3,14H2,1-2H3/b21-13-
• InChIKey: MNBKTVZKHLIVNE-BKUYFWCQSA-N
• XLogP: 6.33
• TPSA: 62.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.97
LogP ≤ 5	6.33
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 methyl 2-[(5Z)-5-[[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-3-(4-ethylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate?

The IUPAC name of methyl 2-[(5Z)-5-[[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-3-(4-ethylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate (CID 126064262) is methyl 2-[(5Z)-5-[[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-3-(4-ethylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate.

What is the SMILES notation for methyl 2-[(5Z)-5-[[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-3-(4-ethylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate?

The canonical SMILES for methyl 2-[(5Z)-5-[[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-3-(4-ethylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate is CCc1ccc(N2C(=O)/C(=C/c3ccc(-c4ccc(Cl)c(C(F)(F)F)c4)o3)N(CC(=O)OC)C2=S)cc1.

What is the InChIKey of methyl 2-[(5Z)-5-[[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-3-(4-ethylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate?

The InChIKey is MNBKTVZKHLIVNE-BKUYFWCQSA-N. The full InChI is InChI=1S/C26H20ClF3N2O4S/c1-3-15-4-7-17(8-5-15)32-24(34)21(31(25(32)37)14-23(33)35-2)13-18-9-11-22(36-18)16-6-10-20(27)19(12-16)26(28,29)30/h4-13H,3,14H2,1-2H3/b21-13-.

What are the key properties of methyl 2-[(5Z)-5-[[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-3-(4-ethylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate?

methyl 2-[(5Z)-5-[[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-3-(4-ethylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate has a molecular weight of 548.97 g/mol, XLogP of 6.33, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(5Z)-5-[[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-3-(4-ethylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate is sourced from PubChem (CID 126064262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).