(5E)-3-[(1-ethylpyrazol-4-yl)methyl]-5-[[4-methoxy-3-[(3-nitrophenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one

C24H23N5O5S — CID 19289846

About (5E)-3-[(1-ethylpyrazol-4-yl)methyl]-5-[[4-methoxy-3-[(3-nitrophenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one

(5E)-3-[(1-ethylpyrazol-4-yl)methyl]-5-[[4-methoxy-3-[(3-nitrophenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one (PubChem CID 19289846) has the molecular formula C24H23N5O5S and a molecular weight of 493.55 g/mol. Its IUPAC name is (5E)-3-[(1-ethylpyrazol-4-yl)methyl]-5-[[4-methoxy-3-[(3-nitrophenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-[(1-ethylpyrazol-4-yl)methyl]-5-[[4-methoxy-3-[(3-nitrophenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
• PubChem CID: 19289846
• Molecular Formula: C24H23N5O5S
• Molecular Weight: 493.55 g/mol
• Exact Mass: 493.14
• IUPAC Name: (5E)-3-[(1-ethylpyrazol-4-yl)methyl]-5-[[4-methoxy-3-[(3-nitrophenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
• SMILES: CCn1cc(CN2C(=O)/C(=C\c3ccc(OC)c(COc4cccc([N+](=O)[O-])c4)c3)NC2=S)cn1
• InChI: InChI=1S/C24H23N5O5S/c1-3-27-13-17(12-25-27)14-28-23(30)21(26-24(28)35)10-16-7-8-22(33-2)18(9-16)15-34-20-6-4-5-19(11-20)29(31)32/h4-13H,3,14-15H2,1-2H3,(H,26,35)/b21-10+
• InChIKey: VNVORTRXENOVLR-UFFVCSGVSA-N
• XLogP: 3.66
• TPSA: 111.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.55
LogP ≤ 5	3.66
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)-3-[(1-ethylpyrazol-4-yl)methyl]-5-[[4-methoxy-3-[(3-nitrophenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?

The IUPAC name of (5E)-3-[(1-ethylpyrazol-4-yl)methyl]-5-[[4-methoxy-3-[(3-nitrophenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one (CID 19289846) is (5E)-3-[(1-ethylpyrazol-4-yl)methyl]-5-[[4-methoxy-3-[(3-nitrophenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one.

What is the SMILES notation for (5E)-3-[(1-ethylpyrazol-4-yl)methyl]-5-[[4-methoxy-3-[(3-nitrophenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?

The canonical SMILES for (5E)-3-[(1-ethylpyrazol-4-yl)methyl]-5-[[4-methoxy-3-[(3-nitrophenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one is CCn1cc(CN2C(=O)/C(=C\c3ccc(OC)c(COc4cccc([N+](=O)[O-])c4)c3)NC2=S)cn1.

What is the InChIKey of (5E)-3-[(1-ethylpyrazol-4-yl)methyl]-5-[[4-methoxy-3-[(3-nitrophenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?

The InChIKey is VNVORTRXENOVLR-UFFVCSGVSA-N. The full InChI is InChI=1S/C24H23N5O5S/c1-3-27-13-17(12-25-27)14-28-23(30)21(26-24(28)35)10-16-7-8-22(33-2)18(9-16)15-34-20-6-4-5-19(11-20)29(31)32/h4-13H,3,14-15H2,1-2H3,(H,26,35)/b21-10+.

What are the key properties of (5E)-3-[(1-ethylpyrazol-4-yl)methyl]-5-[[4-methoxy-3-[(3-nitrophenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one?

(5E)-3-[(1-ethylpyrazol-4-yl)methyl]-5-[[4-methoxy-3-[(3-nitrophenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 493.55 g/mol, XLogP of 3.66, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-[(1-ethylpyrazol-4-yl)methyl]-5-[[4-methoxy-3-[(3-nitrophenoxy)methyl]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 19289846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).