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

C24H22Cl2N4O3S — CID 19288302

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

(5E)-5-[[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-[(1-ethylpyrazol-4-yl)methyl]-2-sulfanylideneimidazolidin-4-one (PubChem CID 19288302) has the molecular formula C24H22Cl2N4O3S and a molecular weight of 517.44 g/mol. Its IUPAC name is (5E)-5-[[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-[(1-ethylpyrazol-4-yl)methyl]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-[(1-ethylpyrazol-4-yl)methyl]-2-sulfanylideneimidazolidin-4-one
• PubChem CID: 19288302
• Molecular Formula: C24H22Cl2N4O3S
• Molecular Weight: 517.44 g/mol
• Exact Mass: 516.08
• IUPAC Name: (5E)-5-[[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-[(1-ethylpyrazol-4-yl)methyl]-2-sulfanylideneimidazolidin-4-one
• SMILES: CCn1cc(CN2C(=O)/C(=C\c3ccc(OC)c(COc4ccc(Cl)cc4Cl)c3)NC2=S)cn1
• InChI: InChI=1S/C24H22Cl2N4O3S/c1-3-29-12-16(11-27-29)13-30-23(31)20(28-24(30)34)9-15-4-6-21(32-2)17(8-15)14-33-22-7-5-18(25)10-19(22)26/h4-12H,3,13-14H2,1-2H3,(H,28,34)/b20-9+
• InChIKey: HLSWUYCSNZCPDE-AWQFTUOYSA-N
• XLogP: 5.06
• TPSA: 68.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.44
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-[(1-ethylpyrazol-4-yl)methyl]-2-sulfanylideneimidazolidin-4-one?

The IUPAC name of (5E)-5-[[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-[(1-ethylpyrazol-4-yl)methyl]-2-sulfanylideneimidazolidin-4-one (CID 19288302) is (5E)-5-[[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-[(1-ethylpyrazol-4-yl)methyl]-2-sulfanylideneimidazolidin-4-one.

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

The canonical SMILES for (5E)-5-[[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-[(1-ethylpyrazol-4-yl)methyl]-2-sulfanylideneimidazolidin-4-one is CCn1cc(CN2C(=O)/C(=C\c3ccc(OC)c(COc4ccc(Cl)cc4Cl)c3)NC2=S)cn1.

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

The InChIKey is HLSWUYCSNZCPDE-AWQFTUOYSA-N. The full InChI is InChI=1S/C24H22Cl2N4O3S/c1-3-29-12-16(11-27-29)13-30-23(31)20(28-24(30)34)9-15-4-6-21(32-2)17(8-15)14-33-22-7-5-18(25)10-19(22)26/h4-12H,3,13-14H2,1-2H3,(H,28,34)/b20-9+.

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

(5E)-5-[[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-[(1-ethylpyrazol-4-yl)methyl]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 517.44 g/mol, XLogP of 5.06, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-[(1-ethylpyrazol-4-yl)methyl]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 19288302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).