(5E)-5-[[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one

C20H16BrN5O5S — CID 19546659

About (5E)-5-[[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one

(5E)-5-[[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one (PubChem CID 19546659) has the molecular formula C20H16BrN5O5S and a molecular weight of 518.35 g/mol. Its IUPAC name is (5E)-5-[[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one
• PubChem CID: 19546659
• Molecular Formula: C20H16BrN5O5S
• Molecular Weight: 518.35 g/mol
• Exact Mass: 517.01
• IUPAC Name: (5E)-5-[[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one
• SMILES: CCOc1ccccc1N1C(=O)/C(=C\c2ccc(Cn3cc(Br)c([N+](=O)[O-])n3)o2)NC1=S
• InChI: InChI=1S/C20H16BrN5O5S/c1-2-30-17-6-4-3-5-16(17)25-19(27)15(22-20(25)32)9-12-7-8-13(31-12)10-24-11-14(21)18(23-24)26(28)29/h3-9,11H,2,10H2,1H3,(H,22,32)/b15-9+
• InChIKey: QAUDRWIKXPLQSW-OQLLNIDSSA-N
• XLogP: 3.86
• TPSA: 115.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.35
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one?

The IUPAC name of (5E)-5-[[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one (CID 19546659) is (5E)-5-[[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one.

What is the SMILES notation for (5E)-5-[[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one?

The canonical SMILES for (5E)-5-[[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one is CCOc1ccccc1N1C(=O)/C(=C\c2ccc(Cn3cc(Br)c([N+](=O)[O-])n3)o2)NC1=S.

What is the InChIKey of (5E)-5-[[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one?

The InChIKey is QAUDRWIKXPLQSW-OQLLNIDSSA-N. The full InChI is InChI=1S/C20H16BrN5O5S/c1-2-30-17-6-4-3-5-16(17)25-19(27)15(22-20(25)32)9-12-7-8-13(31-12)10-24-11-14(21)18(23-24)26(28)29/h3-9,11H,2,10H2,1H3,(H,22,32)/b15-9+.

What are the key properties of (5E)-5-[[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one?

(5E)-5-[[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one has a molecular weight of 518.35 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-yl]methylidene]-3-(2-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 19546659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).