(5E)-5-[[3-[(2-bromophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-[2-(3,4-diethoxyphenyl)ethyl]-2-sulfanylideneimidazolidin-4-one

C30H31BrN2O5S — CID 19288070

About (5E)-5-[[3-[(2-bromophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-[2-(3,4-diethoxyphenyl)ethyl]-2-sulfanylideneimidazolidin-4-one

(5E)-5-[[3-[(2-bromophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-[2-(3,4-diethoxyphenyl)ethyl]-2-sulfanylideneimidazolidin-4-one (PubChem CID 19288070) has the molecular formula C30H31BrN2O5S and a molecular weight of 611.56 g/mol. Its IUPAC name is (5E)-5-[[3-[(2-bromophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-[2-(3,4-diethoxyphenyl)ethyl]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[3-[(2-bromophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-[2-(3,4-diethoxyphenyl)ethyl]-2-sulfanylideneimidazolidin-4-one
• PubChem CID: 19288070
• Molecular Formula: C30H31BrN2O5S
• Molecular Weight: 611.56 g/mol
• Exact Mass: 610.11
• IUPAC Name: (5E)-5-[[3-[(2-bromophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-[2-(3,4-diethoxyphenyl)ethyl]-2-sulfanylideneimidazolidin-4-one
• SMILES: CCOc1ccc(CCN2C(=O)/C(=C\c3ccc(OC)c(COc4ccccc4Br)c3)NC2=S)cc1OCC
• InChI: InChI=1S/C30H31BrN2O5S/c1-4-36-27-13-10-20(18-28(27)37-5-2)14-15-33-29(34)24(32-30(33)39)17-21-11-12-25(35-3)22(16-21)19-38-26-9-7-6-8-23(26)31/h6-13,16-18H,4-5,14-15,19H2,1-3H3,(H,32,39)/b24-17+
• InChIKey: XKTGZAQEYIIGKG-JJIBRWJFSA-N
• XLogP: 6.13
• TPSA: 69.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.56
LogP ≤ 5	6.13
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-bromophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-[2-(3,4-diethoxyphenyl)ethyl]-2-sulfanylideneimidazolidin-4-one?

The IUPAC name of (5E)-5-[[3-[(2-bromophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-[2-(3,4-diethoxyphenyl)ethyl]-2-sulfanylideneimidazolidin-4-one (CID 19288070) is (5E)-5-[[3-[(2-bromophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-[2-(3,4-diethoxyphenyl)ethyl]-2-sulfanylideneimidazolidin-4-one.

What is the SMILES notation for (5E)-5-[[3-[(2-bromophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-[2-(3,4-diethoxyphenyl)ethyl]-2-sulfanylideneimidazolidin-4-one?

The canonical SMILES for (5E)-5-[[3-[(2-bromophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-[2-(3,4-diethoxyphenyl)ethyl]-2-sulfanylideneimidazolidin-4-one is CCOc1ccc(CCN2C(=O)/C(=C\c3ccc(OC)c(COc4ccccc4Br)c3)NC2=S)cc1OCC.

What is the InChIKey of (5E)-5-[[3-[(2-bromophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-[2-(3,4-diethoxyphenyl)ethyl]-2-sulfanylideneimidazolidin-4-one?

The InChIKey is XKTGZAQEYIIGKG-JJIBRWJFSA-N. The full InChI is InChI=1S/C30H31BrN2O5S/c1-4-36-27-13-10-20(18-28(27)37-5-2)14-15-33-29(34)24(32-30(33)39)17-21-11-12-25(35-3)22(16-21)19-38-26-9-7-6-8-23(26)31/h6-13,16-18H,4-5,14-15,19H2,1-3H3,(H,32,39)/b24-17+.

What are the key properties of (5E)-5-[[3-[(2-bromophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-[2-(3,4-diethoxyphenyl)ethyl]-2-sulfanylideneimidazolidin-4-one?

(5E)-5-[[3-[(2-bromophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-[2-(3,4-diethoxyphenyl)ethyl]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 611.56 g/mol, XLogP of 6.13, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3-[(2-bromophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-[2-(3,4-diethoxyphenyl)ethyl]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 19288070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).