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

C22H21N5O5S — CID 19547561

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

(5E)-5-[[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]methylidene]-3-(4-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one (PubChem CID 19547561) has the molecular formula C22H21N5O5S and a molecular weight of 467.51 g/mol. Its IUPAC name is (5E)-5-[[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]methylidene]-3-(4-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]methylidene]-3-(4-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one
• PubChem CID: 19547561
• Molecular Formula: C22H21N5O5S
• Molecular Weight: 467.51 g/mol
• Exact Mass: 467.13
• IUPAC Name: (5E)-5-[[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]methylidene]-3-(4-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one
• SMILES: CCOc1ccc(N2C(=O)/C(=C\c3ccc(Cn4nc(C)c([N+](=O)[O-])c4C)o3)NC2=S)cc1
• InChI: InChI=1S/C22H21N5O5S/c1-4-31-16-7-5-15(6-8-16)26-21(28)19(23-22(26)33)11-17-9-10-18(32-17)12-25-14(3)20(27(29)30)13(2)24-25/h5-11H,4,12H2,1-3H3,(H,23,33)/b19-11+
• InChIKey: UFNAZOCHPVTEEF-YBFXNURJSA-N
• XLogP: 3.71
• TPSA: 115.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.51
LogP ≤ 5	3.71
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-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]methylidene]-3-(4-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one?

The IUPAC name of (5E)-5-[[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]methylidene]-3-(4-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one (CID 19547561) is (5E)-5-[[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]methylidene]-3-(4-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one.

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

The canonical SMILES for (5E)-5-[[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]methylidene]-3-(4-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one is CCOc1ccc(N2C(=O)/C(=C\c3ccc(Cn4nc(C)c([N+](=O)[O-])c4C)o3)NC2=S)cc1.

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

The InChIKey is UFNAZOCHPVTEEF-YBFXNURJSA-N. The full InChI is InChI=1S/C22H21N5O5S/c1-4-31-16-7-5-15(6-8-16)26-21(28)19(23-22(26)33)11-17-9-10-18(32-17)12-25-14(3)20(27(29)30)13(2)24-25/h5-11H,4,12H2,1-3H3,(H,23,33)/b19-11+.

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

(5E)-5-[[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]methylidene]-3-(4-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one has a molecular weight of 467.51 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]methylidene]-3-(4-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 19547561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).