(5E)-5-[[3-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxyphenyl]methylidene]-3-(2-ethylphenyl)-2-sulfanylideneimidazolidin-4-one

C25H22F4N4O2S — CID 19549166

About (5E)-5-[[3-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxyphenyl]methylidene]-3-(2-ethylphenyl)-2-sulfanylideneimidazolidin-4-one

(5E)-5-[[3-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxyphenyl]methylidene]-3-(2-ethylphenyl)-2-sulfanylideneimidazolidin-4-one (PubChem CID 19549166) has the molecular formula C25H22F4N4O2S and a molecular weight of 518.54 g/mol. Its IUPAC name is (5E)-5-[[3-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxyphenyl]methylidene]-3-(2-ethylphenyl)-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[3-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxyphenyl]methylidene]-3-(2-ethylphenyl)-2-sulfanylideneimidazolidin-4-one
• PubChem CID: 19549166
• Molecular Formula: C25H22F4N4O2S
• Molecular Weight: 518.54 g/mol
• Exact Mass: 518.14
• IUPAC Name: (5E)-5-[[3-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxyphenyl]methylidene]-3-(2-ethylphenyl)-2-sulfanylideneimidazolidin-4-one
• SMILES: CCc1ccccc1N1C(=O)/C(=C\c2ccc(OC)c(Cn3nc(C(F)F)cc3C(F)F)c2)NC1=S
• InChI: InChI=1S/C25H22F4N4O2S/c1-3-15-6-4-5-7-19(15)33-24(34)18(30-25(33)36)11-14-8-9-21(35-2)16(10-14)13-32-20(23(28)29)12-17(31-32)22(26)27/h4-12,22-23H,3,13H2,1-2H3,(H,30,36)/b18-11+
• InChIKey: WWLCJXFZKUOQPV-WOJGMQOQSA-N
• XLogP: 5.64
• TPSA: 59.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.54
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxyphenyl]methylidene]-3-(2-ethylphenyl)-2-sulfanylideneimidazolidin-4-one?

The IUPAC name of (5E)-5-[[3-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxyphenyl]methylidene]-3-(2-ethylphenyl)-2-sulfanylideneimidazolidin-4-one (CID 19549166) is (5E)-5-[[3-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxyphenyl]methylidene]-3-(2-ethylphenyl)-2-sulfanylideneimidazolidin-4-one.

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

The canonical SMILES for (5E)-5-[[3-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxyphenyl]methylidene]-3-(2-ethylphenyl)-2-sulfanylideneimidazolidin-4-one is CCc1ccccc1N1C(=O)/C(=C\c2ccc(OC)c(Cn3nc(C(F)F)cc3C(F)F)c2)NC1=S.

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

The InChIKey is WWLCJXFZKUOQPV-WOJGMQOQSA-N. The full InChI is InChI=1S/C25H22F4N4O2S/c1-3-15-6-4-5-7-19(15)33-24(34)18(30-25(33)36)11-14-8-9-21(35-2)16(10-14)13-32-20(23(28)29)12-17(31-32)22(26)27/h4-12,22-23H,3,13H2,1-2H3,(H,30,36)/b18-11+.

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

(5E)-5-[[3-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxyphenyl]methylidene]-3-(2-ethylphenyl)-2-sulfanylideneimidazolidin-4-one has a molecular weight of 518.54 g/mol, XLogP of 5.64, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-4-methoxyphenyl]methylidene]-3-(2-ethylphenyl)-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 19549166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).