(5Z)-5-[[3-[(3,4-diethoxyphenyl)methoxy]phenyl]methylidene]-3-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-one

C29H30N2O4S — CID 19548502

About (5Z)-5-[[3-[(3,4-diethoxyphenyl)methoxy]phenyl]methylidene]-3-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-one

(5Z)-5-[[3-[(3,4-diethoxyphenyl)methoxy]phenyl]methylidene]-3-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-one (PubChem CID 19548502) has the molecular formula C29H30N2O4S and a molecular weight of 502.64 g/mol. Its IUPAC name is (5Z)-5-[[3-[(3,4-diethoxyphenyl)methoxy]phenyl]methylidene]-3-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[3-[(3,4-diethoxyphenyl)methoxy]phenyl]methylidene]-3-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-one
• PubChem CID: 19548502
• Molecular Formula: C29H30N2O4S
• Molecular Weight: 502.64 g/mol
• Exact Mass: 502.19
• IUPAC Name: (5Z)-5-[[3-[(3,4-diethoxyphenyl)methoxy]phenyl]methylidene]-3-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-one
• SMILES: CCOc1ccc(COc2cccc(/C=C3\NC(=S)N(C(C)c4ccccc4)C3=O)c2)cc1OCC
• InChI: InChI=1S/C29H30N2O4S/c1-4-33-26-15-14-22(18-27(26)34-5-2)19-35-24-13-9-10-21(16-24)17-25-28(32)31(29(36)30-25)20(3)23-11-7-6-8-12-23/h6-18,20H,4-5,19H2,1-3H3,(H,30,36)/b25-17-
• InChIKey: AIFAJAJNWFSGCY-UQQQWYQISA-N
• XLogP: 5.88
• TPSA: 60.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.64
LogP ≤ 5	5.88
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 (5Z)-5-[[3-[(3,4-diethoxyphenyl)methoxy]phenyl]methylidene]-3-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-one?

The IUPAC name of (5Z)-5-[[3-[(3,4-diethoxyphenyl)methoxy]phenyl]methylidene]-3-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-one (CID 19548502) is (5Z)-5-[[3-[(3,4-diethoxyphenyl)methoxy]phenyl]methylidene]-3-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-one.

What is the SMILES notation for (5Z)-5-[[3-[(3,4-diethoxyphenyl)methoxy]phenyl]methylidene]-3-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-one?

The canonical SMILES for (5Z)-5-[[3-[(3,4-diethoxyphenyl)methoxy]phenyl]methylidene]-3-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-one is CCOc1ccc(COc2cccc(/C=C3\NC(=S)N(C(C)c4ccccc4)C3=O)c2)cc1OCC.

What is the InChIKey of (5Z)-5-[[3-[(3,4-diethoxyphenyl)methoxy]phenyl]methylidene]-3-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-one?

The InChIKey is AIFAJAJNWFSGCY-UQQQWYQISA-N. The full InChI is InChI=1S/C29H30N2O4S/c1-4-33-26-15-14-22(18-27(26)34-5-2)19-35-24-13-9-10-21(16-24)17-25-28(32)31(29(36)30-25)20(3)23-11-7-6-8-12-23/h6-18,20H,4-5,19H2,1-3H3,(H,30,36)/b25-17-.

What are the key properties of (5Z)-5-[[3-[(3,4-diethoxyphenyl)methoxy]phenyl]methylidene]-3-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-one?

(5Z)-5-[[3-[(3,4-diethoxyphenyl)methoxy]phenyl]methylidene]-3-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-one has a molecular weight of 502.64 g/mol, XLogP of 5.88, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[3-[(3,4-diethoxyphenyl)methoxy]phenyl]methylidene]-3-(1-phenylethyl)-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 19548502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).