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

C26H23N3O5S — CID 19548066

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

(5E)-5-[[4-methoxy-3-[(5-methyl-2-nitrophenoxy)methyl]phenyl]methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one (PubChem CID 19548066) has the molecular formula C26H23N3O5S and a molecular weight of 489.55 g/mol. Its IUPAC name is (5E)-5-[[4-methoxy-3-[(5-methyl-2-nitrophenoxy)methyl]phenyl]methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[4-methoxy-3-[(5-methyl-2-nitrophenoxy)methyl]phenyl]methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one
• PubChem CID: 19548066
• Molecular Formula: C26H23N3O5S
• Molecular Weight: 489.55 g/mol
• Exact Mass: 489.14
• IUPAC Name: (5E)-5-[[4-methoxy-3-[(5-methyl-2-nitrophenoxy)methyl]phenyl]methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one
• SMILES: COc1ccc(/C=C2/NC(=S)N(c3ccccc3C)C2=O)cc1COc1cc(C)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C26H23N3O5S/c1-16-8-10-22(29(31)32)24(12-16)34-15-19-13-18(9-11-23(19)33-3)14-20-25(30)28(26(35)27-20)21-7-5-4-6-17(21)2/h4-14H,15H2,1-3H3,(H,27,35)/b20-14+
• InChIKey: SEYALTOVVKLWAH-XSFVSMFZSA-N
• XLogP: 5.06
• TPSA: 93.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.55
LogP ≤ 5	5.06
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': '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)-5-[[4-methoxy-3-[(5-methyl-2-nitrophenoxy)methyl]phenyl]methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one?

The IUPAC name of (5E)-5-[[4-methoxy-3-[(5-methyl-2-nitrophenoxy)methyl]phenyl]methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one (CID 19548066) is (5E)-5-[[4-methoxy-3-[(5-methyl-2-nitrophenoxy)methyl]phenyl]methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one.

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

The canonical SMILES for (5E)-5-[[4-methoxy-3-[(5-methyl-2-nitrophenoxy)methyl]phenyl]methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one is COc1ccc(/C=C2/NC(=S)N(c3ccccc3C)C2=O)cc1COc1cc(C)ccc1[N+](=O)[O-].

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

The InChIKey is SEYALTOVVKLWAH-XSFVSMFZSA-N. The full InChI is InChI=1S/C26H23N3O5S/c1-16-8-10-22(29(31)32)24(12-16)34-15-19-13-18(9-11-23(19)33-3)14-20-25(30)28(26(35)27-20)21-7-5-4-6-17(21)2/h4-14H,15H2,1-3H3,(H,27,35)/b20-14+.

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

(5E)-5-[[4-methoxy-3-[(5-methyl-2-nitrophenoxy)methyl]phenyl]methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one has a molecular weight of 489.55 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[4-methoxy-3-[(5-methyl-2-nitrophenoxy)methyl]phenyl]methylidene]-3-(2-methylphenyl)-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 19548066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).