(5E)-5-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-(4-ethoxyphenyl)-3-ethyl-2-sulfanylideneimidazolidin-4-one

C28H26BrClN2O4S — CID 19582438

About (5E)-5-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-(4-ethoxyphenyl)-3-ethyl-2-sulfanylideneimidazolidin-4-one

(5E)-5-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-(4-ethoxyphenyl)-3-ethyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 19582438) has the molecular formula C28H26BrClN2O4S and a molecular weight of 601.95 g/mol. Its IUPAC name is (5E)-5-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-(4-ethoxyphenyl)-3-ethyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-(4-ethoxyphenyl)-3-ethyl-2-sulfanylideneimidazolidin-4-one
• PubChem CID: 19582438
• Molecular Formula: C28H26BrClN2O4S
• Molecular Weight: 601.95 g/mol
• Exact Mass: 600.05
• IUPAC Name: (5E)-5-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-(4-ethoxyphenyl)-3-ethyl-2-sulfanylideneimidazolidin-4-one
• SMILES: CCOc1ccc(N2C(=S)N(CC)C(=O)/C2=C\c2cc(OC)c(OCc3ccccc3Cl)cc2Br)cc1
• InChI: InChI=1S/C28H26BrClN2O4S/c1-4-31-27(33)24(32(28(31)37)20-10-12-21(13-11-20)35-5-2)14-19-15-25(34-3)26(16-22(19)29)36-17-18-8-6-7-9-23(18)30/h6-16H,4-5,17H2,1-3H3/b24-14+
• InChIKey: UGDWBTHDNHDTRG-ZVHZXABRSA-N
• XLogP: 7.08
• TPSA: 51.24 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.95
LogP ≤ 5	7.08
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 (5E)-5-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-(4-ethoxyphenyl)-3-ethyl-2-sulfanylideneimidazolidin-4-one?

The IUPAC name of (5E)-5-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-(4-ethoxyphenyl)-3-ethyl-2-sulfanylideneimidazolidin-4-one (CID 19582438) is (5E)-5-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-(4-ethoxyphenyl)-3-ethyl-2-sulfanylideneimidazolidin-4-one.

What is the SMILES notation for (5E)-5-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-(4-ethoxyphenyl)-3-ethyl-2-sulfanylideneimidazolidin-4-one?

The canonical SMILES for (5E)-5-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-(4-ethoxyphenyl)-3-ethyl-2-sulfanylideneimidazolidin-4-one is CCOc1ccc(N2C(=S)N(CC)C(=O)/C2=C\c2cc(OC)c(OCc3ccccc3Cl)cc2Br)cc1.

What is the InChIKey of (5E)-5-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-(4-ethoxyphenyl)-3-ethyl-2-sulfanylideneimidazolidin-4-one?

The InChIKey is UGDWBTHDNHDTRG-ZVHZXABRSA-N. The full InChI is InChI=1S/C28H26BrClN2O4S/c1-4-31-27(33)24(32(28(31)37)20-10-12-21(13-11-20)35-5-2)14-19-15-25(34-3)26(16-22(19)29)36-17-18-8-6-7-9-23(18)30/h6-16H,4-5,17H2,1-3H3/b24-14+.

What are the key properties of (5E)-5-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-(4-ethoxyphenyl)-3-ethyl-2-sulfanylideneimidazolidin-4-one?

(5E)-5-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-(4-ethoxyphenyl)-3-ethyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 601.95 g/mol, XLogP of 7.08, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-(4-ethoxyphenyl)-3-ethyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 19582438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).