(5E)-5-[[5-[(4-bromophenoxy)methyl]furan-2-yl]methylidene]-3-(3-methylphenyl)-2-sulfanylideneimidazolidin-4-one

C22H17BrN2O3S — CID 19546374

About (5E)-5-[[5-[(4-bromophenoxy)methyl]furan-2-yl]methylidene]-3-(3-methylphenyl)-2-sulfanylideneimidazolidin-4-one

(5E)-5-[[5-[(4-bromophenoxy)methyl]furan-2-yl]methylidene]-3-(3-methylphenyl)-2-sulfanylideneimidazolidin-4-one (PubChem CID 19546374) has the molecular formula C22H17BrN2O3S and a molecular weight of 469.36 g/mol. Its IUPAC name is (5E)-5-[[5-[(4-bromophenoxy)methyl]furan-2-yl]methylidene]-3-(3-methylphenyl)-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[5-[(4-bromophenoxy)methyl]furan-2-yl]methylidene]-3-(3-methylphenyl)-2-sulfanylideneimidazolidin-4-one
• PubChem CID: 19546374
• Molecular Formula: C22H17BrN2O3S
• Molecular Weight: 469.36 g/mol
• Exact Mass: 468.01
• IUPAC Name: (5E)-5-[[5-[(4-bromophenoxy)methyl]furan-2-yl]methylidene]-3-(3-methylphenyl)-2-sulfanylideneimidazolidin-4-one
• SMILES: Cc1cccc(N2C(=O)/C(=C\c3ccc(COc4ccc(Br)cc4)o3)NC2=S)c1
• InChI: InChI=1S/C22H17BrN2O3S/c1-14-3-2-4-16(11-14)25-21(26)20(24-22(25)29)12-18-9-10-19(28-18)13-27-17-7-5-15(23)6-8-17/h2-12H,13H2,1H3,(H,24,29)/b20-12+
• InChIKey: ZXJLRJSTTRHDCV-UDWIEESQSA-N
• XLogP: 5.19
• TPSA: 54.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.36
LogP ≤ 5	5.19
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 (5E)-5-[[5-[(4-bromophenoxy)methyl]furan-2-yl]methylidene]-3-(3-methylphenyl)-2-sulfanylideneimidazolidin-4-one?

The IUPAC name of (5E)-5-[[5-[(4-bromophenoxy)methyl]furan-2-yl]methylidene]-3-(3-methylphenyl)-2-sulfanylideneimidazolidin-4-one (CID 19546374) is (5E)-5-[[5-[(4-bromophenoxy)methyl]furan-2-yl]methylidene]-3-(3-methylphenyl)-2-sulfanylideneimidazolidin-4-one.

What is the SMILES notation for (5E)-5-[[5-[(4-bromophenoxy)methyl]furan-2-yl]methylidene]-3-(3-methylphenyl)-2-sulfanylideneimidazolidin-4-one?

The canonical SMILES for (5E)-5-[[5-[(4-bromophenoxy)methyl]furan-2-yl]methylidene]-3-(3-methylphenyl)-2-sulfanylideneimidazolidin-4-one is Cc1cccc(N2C(=O)/C(=C\c3ccc(COc4ccc(Br)cc4)o3)NC2=S)c1.

What is the InChIKey of (5E)-5-[[5-[(4-bromophenoxy)methyl]furan-2-yl]methylidene]-3-(3-methylphenyl)-2-sulfanylideneimidazolidin-4-one?

The InChIKey is ZXJLRJSTTRHDCV-UDWIEESQSA-N. The full InChI is InChI=1S/C22H17BrN2O3S/c1-14-3-2-4-16(11-14)25-21(26)20(24-22(25)29)12-18-9-10-19(28-18)13-27-17-7-5-15(23)6-8-17/h2-12H,13H2,1H3,(H,24,29)/b20-12+.

What are the key properties of (5E)-5-[[5-[(4-bromophenoxy)methyl]furan-2-yl]methylidene]-3-(3-methylphenyl)-2-sulfanylideneimidazolidin-4-one?

(5E)-5-[[5-[(4-bromophenoxy)methyl]furan-2-yl]methylidene]-3-(3-methylphenyl)-2-sulfanylideneimidazolidin-4-one has a molecular weight of 469.36 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[5-[(4-bromophenoxy)methyl]furan-2-yl]methylidene]-3-(3-methylphenyl)-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 19546374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).