(5E)-5-[[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-[(1-ethylpyrazol-4-yl)methyl]-2-sulfanylideneimidazolidin-4-one

C24H22ClFN4O3S — CID 19289777

About (5E)-5-[[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-[(1-ethylpyrazol-4-yl)methyl]-2-sulfanylideneimidazolidin-4-one

(5E)-5-[[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-[(1-ethylpyrazol-4-yl)methyl]-2-sulfanylideneimidazolidin-4-one (PubChem CID 19289777) has the molecular formula C24H22ClFN4O3S and a molecular weight of 500.98 g/mol. Its IUPAC name is (5E)-5-[[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-[(1-ethylpyrazol-4-yl)methyl]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-[(1-ethylpyrazol-4-yl)methyl]-2-sulfanylideneimidazolidin-4-one
• PubChem CID: 19289777
• Molecular Formula: C24H22ClFN4O3S
• Molecular Weight: 500.98 g/mol
• Exact Mass: 500.11
• IUPAC Name: (5E)-5-[[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-[(1-ethylpyrazol-4-yl)methyl]-2-sulfanylideneimidazolidin-4-one
• SMILES: CCn1cc(CN2C(=O)/C(=C\c3ccc(OC)c(COc4ccc(F)c(Cl)c4)c3)NC2=S)cn1
• InChI: InChI=1S/C24H22ClFN4O3S/c1-3-29-12-16(11-27-29)13-30-23(31)21(28-24(30)34)9-15-4-7-22(32-2)17(8-15)14-33-18-5-6-20(26)19(25)10-18/h4-12H,3,13-14H2,1-2H3,(H,28,34)/b21-9+
• InChIKey: KDECDSQBONWGKR-ZVBGSRNCSA-N
• XLogP: 4.54
• TPSA: 68.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.98
LogP ≤ 5	4.54
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)-5-[[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-[(1-ethylpyrazol-4-yl)methyl]-2-sulfanylideneimidazolidin-4-one?

The IUPAC name of (5E)-5-[[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-[(1-ethylpyrazol-4-yl)methyl]-2-sulfanylideneimidazolidin-4-one (CID 19289777) is (5E)-5-[[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-[(1-ethylpyrazol-4-yl)methyl]-2-sulfanylideneimidazolidin-4-one.

What is the SMILES notation for (5E)-5-[[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-[(1-ethylpyrazol-4-yl)methyl]-2-sulfanylideneimidazolidin-4-one?

The canonical SMILES for (5E)-5-[[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-[(1-ethylpyrazol-4-yl)methyl]-2-sulfanylideneimidazolidin-4-one is CCn1cc(CN2C(=O)/C(=C\c3ccc(OC)c(COc4ccc(F)c(Cl)c4)c3)NC2=S)cn1.

What is the InChIKey of (5E)-5-[[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-[(1-ethylpyrazol-4-yl)methyl]-2-sulfanylideneimidazolidin-4-one?

The InChIKey is KDECDSQBONWGKR-ZVBGSRNCSA-N. The full InChI is InChI=1S/C24H22ClFN4O3S/c1-3-29-12-16(11-27-29)13-30-23(31)21(28-24(30)34)9-15-4-7-22(32-2)17(8-15)14-33-18-5-6-20(26)19(25)10-18/h4-12H,3,13-14H2,1-2H3,(H,28,34)/b21-9+.

What are the key properties of (5E)-5-[[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-[(1-ethylpyrazol-4-yl)methyl]-2-sulfanylideneimidazolidin-4-one?

(5E)-5-[[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-[(1-ethylpyrazol-4-yl)methyl]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 500.98 g/mol, XLogP of 4.54, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-[(1-ethylpyrazol-4-yl)methyl]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 19289777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).