(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one

C27H34N2O3S — CID 126035866

About (5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one

(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 126035866) has the molecular formula C27H34N2O3S and a molecular weight of 466.65 g/mol. Its IUPAC name is (5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one
• PubChem CID: 126035866
• Molecular Formula: C27H34N2O3S
• Molecular Weight: 466.65 g/mol
• Exact Mass: 466.23
• IUPAC Name: (5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one
• SMILES: CCOc1ccc(N2C(=O)/C(=C/c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)N(C)C2=S)cc1
• InChI: InChI=1S/C27H34N2O3S/c1-9-32-19-12-10-18(11-13-19)29-24(31)22(28(8)25(29)33)16-17-14-20(26(2,3)4)23(30)21(15-17)27(5,6)7/h10-16,30H,9H2,1-8H3/b22-16-
• InChIKey: AXHCWHCRECFDTL-JWGURIENSA-N
• XLogP: 5.99
• TPSA: 53.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.65
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 (5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one?

The IUPAC name of (5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one (CID 126035866) is (5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one.

What is the SMILES notation for (5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one?

The canonical SMILES for (5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one is CCOc1ccc(N2C(=O)/C(=C/c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)N(C)C2=S)cc1.

What is the InChIKey of (5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one?

The InChIKey is AXHCWHCRECFDTL-JWGURIENSA-N. The full InChI is InChI=1S/C27H34N2O3S/c1-9-32-19-12-10-18(11-13-19)29-24(31)22(28(8)25(29)33)16-17-14-20(26(2,3)4)23(30)21(15-17)27(5,6)7/h10-16,30H,9H2,1-8H3/b22-16-.

What are the key properties of (5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one?

(5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 466.65 g/mol, XLogP of 5.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 126035866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).