(5E)-3-[2-(3,4-diethoxyphenyl)ethyl]-5-[[4-methoxy-3-[(4-phenylphenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one

C36H36N2O5S — CID 19288264

About (5E)-3-[2-(3,4-diethoxyphenyl)ethyl]-5-[[4-methoxy-3-[(4-phenylphenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one

(5E)-3-[2-(3,4-diethoxyphenyl)ethyl]-5-[[4-methoxy-3-[(4-phenylphenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 19288264) has the molecular formula C36H36N2O5S and a molecular weight of 608.76 g/mol. Its IUPAC name is (5E)-3-[2-(3,4-diethoxyphenyl)ethyl]-5-[[4-methoxy-3-[(4-phenylphenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-[2-(3,4-diethoxyphenyl)ethyl]-5-[[4-methoxy-3-[(4-phenylphenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
• PubChem CID: 19288264
• Molecular Formula: C36H36N2O5S
• Molecular Weight: 608.76 g/mol
• Exact Mass: 608.23
• IUPAC Name: (5E)-3-[2-(3,4-diethoxyphenyl)ethyl]-5-[[4-methoxy-3-[(4-phenylphenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
• SMILES: CCOc1ccc(CCN2C(=O)/C(=C\c3ccc(OC)c(COc4ccc(-c5ccccc5)cc4)c3)NC2=S)cc1OCC
• InChI: InChI=1S/C36H36N2O5S/c1-4-41-33-18-11-25(23-34(33)42-5-2)19-20-38-35(39)31(37-36(38)44)22-26-12-17-32(40-3)29(21-26)24-43-30-15-13-28(14-16-30)27-9-7-6-8-10-27/h6-18,21-23H,4-5,19-20,24H2,1-3H3,(H,37,44)/b31-22+
• InChIKey: CYWKVSDIPMYJJB-DFKUXCBWSA-N
• XLogP: 7.04
• TPSA: 69.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.76
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-(3,4-diethoxyphenyl)ethyl]-5-[[4-methoxy-3-[(4-phenylphenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?

The IUPAC name of (5E)-3-[2-(3,4-diethoxyphenyl)ethyl]-5-[[4-methoxy-3-[(4-phenylphenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one (CID 19288264) is (5E)-3-[2-(3,4-diethoxyphenyl)ethyl]-5-[[4-methoxy-3-[(4-phenylphenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one.

What is the SMILES notation for (5E)-3-[2-(3,4-diethoxyphenyl)ethyl]-5-[[4-methoxy-3-[(4-phenylphenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?

The canonical SMILES for (5E)-3-[2-(3,4-diethoxyphenyl)ethyl]-5-[[4-methoxy-3-[(4-phenylphenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one is CCOc1ccc(CCN2C(=O)/C(=C\c3ccc(OC)c(COc4ccc(-c5ccccc5)cc4)c3)NC2=S)cc1OCC.

What is the InChIKey of (5E)-3-[2-(3,4-diethoxyphenyl)ethyl]-5-[[4-methoxy-3-[(4-phenylphenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?

The InChIKey is CYWKVSDIPMYJJB-DFKUXCBWSA-N. The full InChI is InChI=1S/C36H36N2O5S/c1-4-41-33-18-11-25(23-34(33)42-5-2)19-20-38-35(39)31(37-36(38)44)22-26-12-17-32(40-3)29(21-26)24-43-30-15-13-28(14-16-30)27-9-7-6-8-10-27/h6-18,21-23H,4-5,19-20,24H2,1-3H3,(H,37,44)/b31-22+.

What are the key properties of (5E)-3-[2-(3,4-diethoxyphenyl)ethyl]-5-[[4-methoxy-3-[(4-phenylphenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?

(5E)-3-[2-(3,4-diethoxyphenyl)ethyl]-5-[[4-methoxy-3-[(4-phenylphenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 608.76 g/mol, XLogP of 7.04, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-[2-(3,4-diethoxyphenyl)ethyl]-5-[[4-methoxy-3-[(4-phenylphenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 19288264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).