(5E)-5-[[3-[(3-bromophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(1,3-dimethylpyrazol-4-yl)-2-sulfanylideneimidazolidin-4-one

C23H21BrN4O3S — CID 19548895

About (5E)-5-[[3-[(3-bromophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(1,3-dimethylpyrazol-4-yl)-2-sulfanylideneimidazolidin-4-one

(5E)-5-[[3-[(3-bromophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(1,3-dimethylpyrazol-4-yl)-2-sulfanylideneimidazolidin-4-one (PubChem CID 19548895) has the molecular formula C23H21BrN4O3S and a molecular weight of 513.42 g/mol. Its IUPAC name is (5E)-5-[[3-[(3-bromophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(1,3-dimethylpyrazol-4-yl)-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[3-[(3-bromophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(1,3-dimethylpyrazol-4-yl)-2-sulfanylideneimidazolidin-4-one
• PubChem CID: 19548895
• Molecular Formula: C23H21BrN4O3S
• Molecular Weight: 513.42 g/mol
• Exact Mass: 512.05
• IUPAC Name: (5E)-5-[[3-[(3-bromophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(1,3-dimethylpyrazol-4-yl)-2-sulfanylideneimidazolidin-4-one
• SMILES: COc1ccc(/C=C2/NC(=S)N(c3cn(C)nc3C)C2=O)cc1COc1cccc(Br)c1
• InChI: InChI=1S/C23H21BrN4O3S/c1-14-20(12-27(2)26-14)28-22(29)19(25-23(28)32)10-15-7-8-21(30-3)16(9-15)13-31-18-6-4-5-17(24)11-18/h4-12H,13H2,1-3H3,(H,25,32)/b19-10+
• InChIKey: MNAACQMDKRPMPB-VXLYETTFSA-N
• XLogP: 4.34
• TPSA: 68.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.42
LogP ≤ 5	4.34
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-[(3-bromophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(1,3-dimethylpyrazol-4-yl)-2-sulfanylideneimidazolidin-4-one?

The IUPAC name of (5E)-5-[[3-[(3-bromophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(1,3-dimethylpyrazol-4-yl)-2-sulfanylideneimidazolidin-4-one (CID 19548895) is (5E)-5-[[3-[(3-bromophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(1,3-dimethylpyrazol-4-yl)-2-sulfanylideneimidazolidin-4-one.

What is the SMILES notation for (5E)-5-[[3-[(3-bromophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(1,3-dimethylpyrazol-4-yl)-2-sulfanylideneimidazolidin-4-one?

The canonical SMILES for (5E)-5-[[3-[(3-bromophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(1,3-dimethylpyrazol-4-yl)-2-sulfanylideneimidazolidin-4-one is COc1ccc(/C=C2/NC(=S)N(c3cn(C)nc3C)C2=O)cc1COc1cccc(Br)c1.

What is the InChIKey of (5E)-5-[[3-[(3-bromophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(1,3-dimethylpyrazol-4-yl)-2-sulfanylideneimidazolidin-4-one?

The InChIKey is MNAACQMDKRPMPB-VXLYETTFSA-N. The full InChI is InChI=1S/C23H21BrN4O3S/c1-14-20(12-27(2)26-14)28-22(29)19(25-23(28)32)10-15-7-8-21(30-3)16(9-15)13-31-18-6-4-5-17(24)11-18/h4-12H,13H2,1-3H3,(H,25,32)/b19-10+.

What are the key properties of (5E)-5-[[3-[(3-bromophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(1,3-dimethylpyrazol-4-yl)-2-sulfanylideneimidazolidin-4-one?

(5E)-5-[[3-[(3-bromophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(1,3-dimethylpyrazol-4-yl)-2-sulfanylideneimidazolidin-4-one has a molecular weight of 513.42 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3-[(3-bromophenoxy)methyl]-4-methoxyphenyl]methylidene]-3-(1,3-dimethylpyrazol-4-yl)-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 19548895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).