(5Z)-3-cyclohexyl-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one

C26H28FIN2O3S — CID 126096695

About (5Z)-3-cyclohexyl-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one

(5Z)-3-cyclohexyl-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 126096695) has the molecular formula C26H28FIN2O3S and a molecular weight of 594.49 g/mol. Its IUPAC name is (5Z)-3-cyclohexyl-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-cyclohexyl-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one
• PubChem CID: 126096695
• Molecular Formula: C26H28FIN2O3S
• Molecular Weight: 594.49 g/mol
• Exact Mass: 594.08
• IUPAC Name: (5Z)-3-cyclohexyl-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one
• SMILES: CCOc1cc(/C=C2/C(=O)N(C3CCCCC3)C(=S)N2C)cc(I)c1OCc1ccccc1F
• InChI: InChI=1S/C26H28FIN2O3S/c1-3-32-23-15-17(13-21(28)24(23)33-16-18-9-7-8-12-20(18)27)14-22-25(31)30(26(34)29(22)2)19-10-5-4-6-11-19/h7-9,12-15,19H,3-6,10-11,16H2,1-2H3/b22-14-
• InChIKey: MJKMOQFJLXEMHW-HMAPJEAMSA-N
• XLogP: 6.14
• TPSA: 42.01 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.49
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-cyclohexyl-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one?

The IUPAC name of (5Z)-3-cyclohexyl-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one (CID 126096695) is (5Z)-3-cyclohexyl-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one.

What is the SMILES notation for (5Z)-3-cyclohexyl-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one?

The canonical SMILES for (5Z)-3-cyclohexyl-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one is CCOc1cc(/C=C2/C(=O)N(C3CCCCC3)C(=S)N2C)cc(I)c1OCc1ccccc1F.

What is the InChIKey of (5Z)-3-cyclohexyl-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one?

The InChIKey is MJKMOQFJLXEMHW-HMAPJEAMSA-N. The full InChI is InChI=1S/C26H28FIN2O3S/c1-3-32-23-15-17(13-21(28)24(23)33-16-18-9-7-8-12-20(18)27)14-22-25(31)30(26(34)29(22)2)19-10-5-4-6-11-19/h7-9,12-15,19H,3-6,10-11,16H2,1-2H3/b22-14-.

What are the key properties of (5Z)-3-cyclohexyl-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one?

(5Z)-3-cyclohexyl-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 594.49 g/mol, XLogP of 6.14, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-cyclohexyl-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 126096695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).