(5Z)-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one

C18H14I2N2O2S — CID 126037395

About (5Z)-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one

(5Z)-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 126037395) has the molecular formula C18H14I2N2O2S and a molecular weight of 576.20 g/mol. Its IUPAC name is (5Z)-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
• PubChem CID: 126037395
• Molecular Formula: C18H14I2N2O2S
• Molecular Weight: 576.20 g/mol
• Exact Mass: 575.89
• IUPAC Name: (5Z)-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
• SMILES: COc1c(I)cc(I)cc1/C=C1/C(=O)N(c2ccccc2)C(=S)N1C
• InChI: InChI=1S/C18H14I2N2O2S/c1-21-15(9-11-8-12(19)10-14(20)16(11)24-2)17(23)22(18(21)25)13-6-4-3-5-7-13/h3-10H,1-2H3/b15-9-
• InChIKey: FWQUAXZHUDEBJP-DHDCSXOGSA-N
• XLogP: 4.51
• TPSA: 32.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.20
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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)-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one?

The IUPAC name of (5Z)-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one (CID 126037395) is (5Z)-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one.

What is the SMILES notation for (5Z)-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one?

The canonical SMILES for (5Z)-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one is COc1c(I)cc(I)cc1/C=C1/C(=O)N(c2ccccc2)C(=S)N1C.

What is the InChIKey of (5Z)-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one?

The InChIKey is FWQUAXZHUDEBJP-DHDCSXOGSA-N. The full InChI is InChI=1S/C18H14I2N2O2S/c1-21-15(9-11-8-12(19)10-14(20)16(11)24-2)17(23)22(18(21)25)13-6-4-3-5-7-13/h3-10H,1-2H3/b15-9-.

What are the key properties of (5Z)-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one?

(5Z)-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 576.20 g/mol, XLogP of 4.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[(3,5-diiodo-2-methoxyphenyl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 126037395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).