(5E)-3-(2-ethoxyphenyl)-5-[[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one

C29H30N2O4S — CID 19546606

About (5E)-3-(2-ethoxyphenyl)-5-[[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one

(5E)-3-(2-ethoxyphenyl)-5-[[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 19546606) has the molecular formula C29H30N2O4S and a molecular weight of 502.64 g/mol. Its IUPAC name is (5E)-3-(2-ethoxyphenyl)-5-[[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-(2-ethoxyphenyl)-5-[[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
• PubChem CID: 19546606
• Molecular Formula: C29H30N2O4S
• Molecular Weight: 502.64 g/mol
• Exact Mass: 502.19
• IUPAC Name: (5E)-3-(2-ethoxyphenyl)-5-[[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
• SMILES: CCOc1ccccc1N1C(=O)/C(=C\c2ccc(OC)c(COc3ccc(C(C)C)cc3)c2)NC1=S
• InChI: InChI=1S/C29H30N2O4S/c1-5-34-27-9-7-6-8-25(27)31-28(32)24(30-29(31)36)17-20-10-15-26(33-4)22(16-20)18-35-23-13-11-21(12-14-23)19(2)3/h6-17,19H,5,18H2,1-4H3,(H,30,36)/b24-17+
• InChIKey: DFTJADWLBVXNGJ-JJIBRWJFSA-N
• XLogP: 6.06
• TPSA: 60.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.64
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	1
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)-3-(2-ethoxyphenyl)-5-[[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?

The IUPAC name of (5E)-3-(2-ethoxyphenyl)-5-[[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one (CID 19546606) is (5E)-3-(2-ethoxyphenyl)-5-[[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one.

What is the SMILES notation for (5E)-3-(2-ethoxyphenyl)-5-[[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?

The canonical SMILES for (5E)-3-(2-ethoxyphenyl)-5-[[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one is CCOc1ccccc1N1C(=O)/C(=C\c2ccc(OC)c(COc3ccc(C(C)C)cc3)c2)NC1=S.

What is the InChIKey of (5E)-3-(2-ethoxyphenyl)-5-[[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?

The InChIKey is DFTJADWLBVXNGJ-JJIBRWJFSA-N. The full InChI is InChI=1S/C29H30N2O4S/c1-5-34-27-9-7-6-8-25(27)31-28(32)24(30-29(31)36)17-20-10-15-26(33-4)22(16-20)18-35-23-13-11-21(12-14-23)19(2)3/h6-17,19H,5,18H2,1-4H3,(H,30,36)/b24-17+.

What are the key properties of (5E)-3-(2-ethoxyphenyl)-5-[[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?

(5E)-3-(2-ethoxyphenyl)-5-[[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 502.64 g/mol, XLogP of 6.06, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-(2-ethoxyphenyl)-5-[[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 19546606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).