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

C27H25N3O6S — CID 19547465

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

(5E)-3-(4-ethoxyphenyl)-5-[[4-methoxy-3-[(4-methyl-2-nitrophenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 19547465) has the molecular formula C27H25N3O6S and a molecular weight of 519.58 g/mol. Its IUPAC name is (5E)-3-(4-ethoxyphenyl)-5-[[4-methoxy-3-[(4-methyl-2-nitrophenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-(4-ethoxyphenyl)-5-[[4-methoxy-3-[(4-methyl-2-nitrophenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
• PubChem CID: 19547465
• Molecular Formula: C27H25N3O6S
• Molecular Weight: 519.58 g/mol
• Exact Mass: 519.15
• IUPAC Name: (5E)-3-(4-ethoxyphenyl)-5-[[4-methoxy-3-[(4-methyl-2-nitrophenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
• SMILES: CCOc1ccc(N2C(=O)/C(=C\c3ccc(OC)c(COc4ccc(C)cc4[N+](=O)[O-])c3)NC2=S)cc1
• InChI: InChI=1S/C27H25N3O6S/c1-4-35-21-9-7-20(8-10-21)29-26(31)22(28-27(29)37)15-18-6-12-24(34-3)19(14-18)16-36-25-11-5-17(2)13-23(25)30(32)33/h5-15H,4,16H2,1-3H3,(H,28,37)/b22-15+
• InChIKey: WNBPWIMXVOPSHH-PXLXIMEGSA-N
• XLogP: 5.15
• TPSA: 103.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.58
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-3-(4-ethoxyphenyl)-5-[[4-methoxy-3-[(4-methyl-2-nitrophenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?

The IUPAC name of (5E)-3-(4-ethoxyphenyl)-5-[[4-methoxy-3-[(4-methyl-2-nitrophenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one (CID 19547465) is (5E)-3-(4-ethoxyphenyl)-5-[[4-methoxy-3-[(4-methyl-2-nitrophenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one.

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

The canonical SMILES for (5E)-3-(4-ethoxyphenyl)-5-[[4-methoxy-3-[(4-methyl-2-nitrophenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one is CCOc1ccc(N2C(=O)/C(=C\c3ccc(OC)c(COc4ccc(C)cc4[N+](=O)[O-])c3)NC2=S)cc1.

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

The InChIKey is WNBPWIMXVOPSHH-PXLXIMEGSA-N. The full InChI is InChI=1S/C27H25N3O6S/c1-4-35-21-9-7-20(8-10-21)29-26(31)22(28-27(29)37)15-18-6-12-24(34-3)19(14-18)16-36-25-11-5-17(2)13-23(25)30(32)33/h5-15H,4,16H2,1-3H3,(H,28,37)/b22-15+.

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

(5E)-3-(4-ethoxyphenyl)-5-[[4-methoxy-3-[(4-methyl-2-nitrophenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 519.58 g/mol, XLogP of 5.15, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-(4-ethoxyphenyl)-5-[[4-methoxy-3-[(4-methyl-2-nitrophenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 19547465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).