(5E)-3-[(1-ethylpyrazol-4-yl)methyl]-5-[[4-methoxy-3-[(4-methoxyphenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one

C25H26N4O4S — CID 19288322

About (5E)-3-[(1-ethylpyrazol-4-yl)methyl]-5-[[4-methoxy-3-[(4-methoxyphenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one

(5E)-3-[(1-ethylpyrazol-4-yl)methyl]-5-[[4-methoxy-3-[(4-methoxyphenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 19288322) has the molecular formula C25H26N4O4S and a molecular weight of 478.57 g/mol. Its IUPAC name is (5E)-3-[(1-ethylpyrazol-4-yl)methyl]-5-[[4-methoxy-3-[(4-methoxyphenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-[(1-ethylpyrazol-4-yl)methyl]-5-[[4-methoxy-3-[(4-methoxyphenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
• PubChem CID: 19288322
• Molecular Formula: C25H26N4O4S
• Molecular Weight: 478.57 g/mol
• Exact Mass: 478.17
• IUPAC Name: (5E)-3-[(1-ethylpyrazol-4-yl)methyl]-5-[[4-methoxy-3-[(4-methoxyphenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
• SMILES: CCn1cc(CN2C(=O)/C(=C\c3ccc(OC)c(COc4ccc(OC)cc4)c3)NC2=S)cn1
• InChI: InChI=1S/C25H26N4O4S/c1-4-28-14-18(13-26-28)15-29-24(30)22(27-25(29)34)12-17-5-10-23(32-3)19(11-17)16-33-21-8-6-20(31-2)7-9-21/h5-14H,4,15-16H2,1-3H3,(H,27,34)/b22-12+
• InChIKey: MDAPNQNXCVLJMD-WSDLNYQXSA-N
• XLogP: 3.76
• TPSA: 77.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.57
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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)-3-[(1-ethylpyrazol-4-yl)methyl]-5-[[4-methoxy-3-[(4-methoxyphenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?

The IUPAC name of (5E)-3-[(1-ethylpyrazol-4-yl)methyl]-5-[[4-methoxy-3-[(4-methoxyphenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one (CID 19288322) is (5E)-3-[(1-ethylpyrazol-4-yl)methyl]-5-[[4-methoxy-3-[(4-methoxyphenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one.

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

The canonical SMILES for (5E)-3-[(1-ethylpyrazol-4-yl)methyl]-5-[[4-methoxy-3-[(4-methoxyphenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one is CCn1cc(CN2C(=O)/C(=C\c3ccc(OC)c(COc4ccc(OC)cc4)c3)NC2=S)cn1.

What is the InChIKey of (5E)-3-[(1-ethylpyrazol-4-yl)methyl]-5-[[4-methoxy-3-[(4-methoxyphenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?

The InChIKey is MDAPNQNXCVLJMD-WSDLNYQXSA-N. The full InChI is InChI=1S/C25H26N4O4S/c1-4-28-14-18(13-26-28)15-29-24(30)22(27-25(29)34)12-17-5-10-23(32-3)19(11-17)16-33-21-8-6-20(31-2)7-9-21/h5-14H,4,15-16H2,1-3H3,(H,27,34)/b22-12+.

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

(5E)-3-[(1-ethylpyrazol-4-yl)methyl]-5-[[4-methoxy-3-[(4-methoxyphenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 478.57 g/mol, XLogP of 3.76, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-[(1-ethylpyrazol-4-yl)methyl]-5-[[4-methoxy-3-[(4-methoxyphenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 19288322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).