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

C25H25ClN4O3S — CID 19289851

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

(5E)-5-[[3-[(2-chloro-4-methylphenoxy)methyl]-4-methoxyphenyl]methylidene]-3-[(1-ethylpyrazol-4-yl)methyl]-2-sulfanylideneimidazolidin-4-one (PubChem CID 19289851) has the molecular formula C25H25ClN4O3S and a molecular weight of 497.02 g/mol. Its IUPAC name is (5E)-5-[[3-[(2-chloro-4-methylphenoxy)methyl]-4-methoxyphenyl]methylidene]-3-[(1-ethylpyrazol-4-yl)methyl]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[3-[(2-chloro-4-methylphenoxy)methyl]-4-methoxyphenyl]methylidene]-3-[(1-ethylpyrazol-4-yl)methyl]-2-sulfanylideneimidazolidin-4-one
• PubChem CID: 19289851
• Molecular Formula: C25H25ClN4O3S
• Molecular Weight: 497.02 g/mol
• Exact Mass: 496.13
• IUPAC Name: (5E)-5-[[3-[(2-chloro-4-methylphenoxy)methyl]-4-methoxyphenyl]methylidene]-3-[(1-ethylpyrazol-4-yl)methyl]-2-sulfanylideneimidazolidin-4-one
• SMILES: CCn1cc(CN2C(=O)/C(=C\c3ccc(OC)c(COc4ccc(C)cc4Cl)c3)NC2=S)cn1
• InChI: InChI=1S/C25H25ClN4O3S/c1-4-29-13-18(12-27-29)14-30-24(31)21(28-25(30)34)11-17-6-8-22(32-3)19(10-17)15-33-23-7-5-16(2)9-20(23)26/h5-13H,4,14-15H2,1-3H3,(H,28,34)/b21-11+
• InChIKey: FRSAKCWPBGWZFF-SRZZPIQSSA-N
• XLogP: 4.71
• TPSA: 68.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.02
LogP ≤ 5	4.71
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-chloro-4-methylphenoxy)methyl]-4-methoxyphenyl]methylidene]-3-[(1-ethylpyrazol-4-yl)methyl]-2-sulfanylideneimidazolidin-4-one?

The IUPAC name of (5E)-5-[[3-[(2-chloro-4-methylphenoxy)methyl]-4-methoxyphenyl]methylidene]-3-[(1-ethylpyrazol-4-yl)methyl]-2-sulfanylideneimidazolidin-4-one (CID 19289851) is (5E)-5-[[3-[(2-chloro-4-methylphenoxy)methyl]-4-methoxyphenyl]methylidene]-3-[(1-ethylpyrazol-4-yl)methyl]-2-sulfanylideneimidazolidin-4-one.

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

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

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

The InChIKey is FRSAKCWPBGWZFF-SRZZPIQSSA-N. The full InChI is InChI=1S/C25H25ClN4O3S/c1-4-29-13-18(12-27-29)14-30-24(31)21(28-25(30)34)11-17-6-8-22(32-3)19(10-17)15-33-23-7-5-16(2)9-20(23)26/h5-13H,4,14-15H2,1-3H3,(H,28,34)/b21-11+.

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

(5E)-5-[[3-[(2-chloro-4-methylphenoxy)methyl]-4-methoxyphenyl]methylidene]-3-[(1-ethylpyrazol-4-yl)methyl]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 497.02 g/mol, XLogP of 4.71, 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-chloro-4-methylphenoxy)methyl]-4-methoxyphenyl]methylidene]-3-[(1-ethylpyrazol-4-yl)methyl]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 19289851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).