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

C29H34N4O3S — CID 19289839

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

(5E)-5-[[3-[(2-tert-butyl-5-methylphenoxy)methyl]-4-methoxyphenyl]methylidene]-3-[(1-ethylpyrazol-4-yl)methyl]-2-sulfanylideneimidazolidin-4-one (PubChem CID 19289839) has the molecular formula C29H34N4O3S and a molecular weight of 518.68 g/mol. Its IUPAC name is (5E)-5-[[3-[(2-tert-butyl-5-methylphenoxy)methyl]-4-methoxyphenyl]methylidene]-3-[(1-ethylpyrazol-4-yl)methyl]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[3-[(2-tert-butyl-5-methylphenoxy)methyl]-4-methoxyphenyl]methylidene]-3-[(1-ethylpyrazol-4-yl)methyl]-2-sulfanylideneimidazolidin-4-one
• PubChem CID: 19289839
• Molecular Formula: C29H34N4O3S
• Molecular Weight: 518.68 g/mol
• Exact Mass: 518.24
• IUPAC Name: (5E)-5-[[3-[(2-tert-butyl-5-methylphenoxy)methyl]-4-methoxyphenyl]methylidene]-3-[(1-ethylpyrazol-4-yl)methyl]-2-sulfanylideneimidazolidin-4-one
• SMILES: CCn1cc(CN2C(=O)/C(=C\c3ccc(OC)c(COc4cc(C)ccc4C(C)(C)C)c3)NC2=S)cn1
• InChI: InChI=1S/C29H34N4O3S/c1-7-32-16-21(15-30-32)17-33-27(34)24(31-28(33)37)14-20-9-11-25(35-6)22(13-20)18-36-26-12-19(2)8-10-23(26)29(3,4)5/h8-16H,7,17-18H2,1-6H3,(H,31,37)/b24-14+
• InChIKey: VRFBHHUYKWLBHQ-ZVHZXABRSA-N
• XLogP: 5.35
• TPSA: 68.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.68
LogP ≤ 5	5.35
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-tert-butyl-5-methylphenoxy)methyl]-4-methoxyphenyl]methylidene]-3-[(1-ethylpyrazol-4-yl)methyl]-2-sulfanylideneimidazolidin-4-one?

The IUPAC name of (5E)-5-[[3-[(2-tert-butyl-5-methylphenoxy)methyl]-4-methoxyphenyl]methylidene]-3-[(1-ethylpyrazol-4-yl)methyl]-2-sulfanylideneimidazolidin-4-one (CID 19289839) is (5E)-5-[[3-[(2-tert-butyl-5-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-tert-butyl-5-methylphenoxy)methyl]-4-methoxyphenyl]methylidene]-3-[(1-ethylpyrazol-4-yl)methyl]-2-sulfanylideneimidazolidin-4-one?

The canonical SMILES for (5E)-5-[[3-[(2-tert-butyl-5-methylphenoxy)methyl]-4-methoxyphenyl]methylidene]-3-[(1-ethylpyrazol-4-yl)methyl]-2-sulfanylideneimidazolidin-4-one is CCn1cc(CN2C(=O)/C(=C\c3ccc(OC)c(COc4cc(C)ccc4C(C)(C)C)c3)NC2=S)cn1.

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

The InChIKey is VRFBHHUYKWLBHQ-ZVHZXABRSA-N. The full InChI is InChI=1S/C29H34N4O3S/c1-7-32-16-21(15-30-32)17-33-27(34)24(31-28(33)37)14-20-9-11-25(35-6)22(13-20)18-36-26-12-19(2)8-10-23(26)29(3,4)5/h8-16H,7,17-18H2,1-6H3,(H,31,37)/b24-14+.

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

(5E)-5-[[3-[(2-tert-butyl-5-methylphenoxy)methyl]-4-methoxyphenyl]methylidene]-3-[(1-ethylpyrazol-4-yl)methyl]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 518.68 g/mol, XLogP of 5.35, 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-tert-butyl-5-methylphenoxy)methyl]-4-methoxyphenyl]methylidene]-3-[(1-ethylpyrazol-4-yl)methyl]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 19289839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).