(5Z)-3-(3,4-dimethylphenyl)-5-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one

C29H27N3O3S — CID 44714065

About (5Z)-3-(3,4-dimethylphenyl)-5-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one

(5Z)-3-(3,4-dimethylphenyl)-5-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 44714065) has the molecular formula C29H27N3O3S and a molecular weight of 497.62 g/mol. Its IUPAC name is (5Z)-3-(3,4-dimethylphenyl)-5-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-(3,4-dimethylphenyl)-5-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
• PubChem CID: 44714065
• Molecular Formula: C29H27N3O3S
• Molecular Weight: 497.62 g/mol
• Exact Mass: 497.18
• IUPAC Name: (5Z)-3-(3,4-dimethylphenyl)-5-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
• SMILES: COc1ccccc1OCCn1cc(/C=C2\NC(=S)N(c3ccc(C)c(C)c3)C2=O)c2ccccc21
• InChI: InChI=1S/C29H27N3O3S/c1-19-12-13-22(16-20(19)2)32-28(33)24(30-29(32)36)17-21-18-31(25-9-5-4-8-23(21)25)14-15-35-27-11-7-6-10-26(27)34-3/h4-13,16-18H,14-15H2,1-3H3,(H,30,36)/b24-17-
• InChIKey: SZBIEGVTILAWOT-ULJHMMPZSA-N
• XLogP: 5.61
• TPSA: 55.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.62
LogP ≤ 5	5.61
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 (5Z)-3-(3,4-dimethylphenyl)-5-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?

The IUPAC name of (5Z)-3-(3,4-dimethylphenyl)-5-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one (CID 44714065) is (5Z)-3-(3,4-dimethylphenyl)-5-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one.

What is the SMILES notation for (5Z)-3-(3,4-dimethylphenyl)-5-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?

The canonical SMILES for (5Z)-3-(3,4-dimethylphenyl)-5-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one is COc1ccccc1OCCn1cc(/C=C2\NC(=S)N(c3ccc(C)c(C)c3)C2=O)c2ccccc21.

What is the InChIKey of (5Z)-3-(3,4-dimethylphenyl)-5-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?

The InChIKey is SZBIEGVTILAWOT-ULJHMMPZSA-N. The full InChI is InChI=1S/C29H27N3O3S/c1-19-12-13-22(16-20(19)2)32-28(33)24(30-29(32)36)17-21-18-31(25-9-5-4-8-23(21)25)14-15-35-27-11-7-6-10-26(27)34-3/h4-13,16-18H,14-15H2,1-3H3,(H,30,36)/b24-17-.

What are the key properties of (5Z)-3-(3,4-dimethylphenyl)-5-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one?

(5Z)-3-(3,4-dimethylphenyl)-5-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 497.62 g/mol, XLogP of 5.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-(3,4-dimethylphenyl)-5-[[1-[2-(2-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 44714065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).