(5E)-5-[[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(3-methoxypropyl)-2-sulfanylideneimidazolidin-4-one

C22H22FN3O6S — CID 19547300

About (5E)-5-[[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(3-methoxypropyl)-2-sulfanylideneimidazolidin-4-one

(5E)-5-[[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(3-methoxypropyl)-2-sulfanylideneimidazolidin-4-one (PubChem CID 19547300) has the molecular formula C22H22FN3O6S and a molecular weight of 475.50 g/mol. Its IUPAC name is (5E)-5-[[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(3-methoxypropyl)-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(3-methoxypropyl)-2-sulfanylideneimidazolidin-4-one
• PubChem CID: 19547300
• Molecular Formula: C22H22FN3O6S
• Molecular Weight: 475.50 g/mol
• Exact Mass: 475.12
• IUPAC Name: (5E)-5-[[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(3-methoxypropyl)-2-sulfanylideneimidazolidin-4-one
• SMILES: COCCCN1C(=O)/C(=C\c2ccc(OC)c(COc3cc(F)ccc3[N+](=O)[O-])c2)NC1=S
• InChI: InChI=1S/C22H22FN3O6S/c1-30-9-3-8-25-21(27)17(24-22(25)33)11-14-4-7-19(31-2)15(10-14)13-32-20-12-16(23)5-6-18(20)26(28)29/h4-7,10-12H,3,8-9,13H2,1-2H3,(H,24,33)/b17-11+
• InChIKey: ZWKGYEHBOATAHX-GZTJUZNOSA-N
• XLogP: 3.42
• TPSA: 103.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.50
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(3-methoxypropyl)-2-sulfanylideneimidazolidin-4-one?

The IUPAC name of (5E)-5-[[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(3-methoxypropyl)-2-sulfanylideneimidazolidin-4-one (CID 19547300) is (5E)-5-[[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(3-methoxypropyl)-2-sulfanylideneimidazolidin-4-one.

What is the SMILES notation for (5E)-5-[[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(3-methoxypropyl)-2-sulfanylideneimidazolidin-4-one?

The canonical SMILES for (5E)-5-[[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(3-methoxypropyl)-2-sulfanylideneimidazolidin-4-one is COCCCN1C(=O)/C(=C\c2ccc(OC)c(COc3cc(F)ccc3[N+](=O)[O-])c2)NC1=S.

What is the InChIKey of (5E)-5-[[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(3-methoxypropyl)-2-sulfanylideneimidazolidin-4-one?

The InChIKey is ZWKGYEHBOATAHX-GZTJUZNOSA-N. The full InChI is InChI=1S/C22H22FN3O6S/c1-30-9-3-8-25-21(27)17(24-22(25)33)11-14-4-7-19(31-2)15(10-14)13-32-20-12-16(23)5-6-18(20)26(28)29/h4-7,10-12H,3,8-9,13H2,1-2H3,(H,24,33)/b17-11+.

What are the key properties of (5E)-5-[[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(3-methoxypropyl)-2-sulfanylideneimidazolidin-4-one?

(5E)-5-[[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(3-methoxypropyl)-2-sulfanylideneimidazolidin-4-one has a molecular weight of 475.50 g/mol, XLogP of 3.42, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(3-methoxypropyl)-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 19547300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).