(5E)-5-[[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-yl]methylidene]-3-[(1-ethylpyrazol-4-yl)methyl]-2-sulfanylideneimidazolidin-4-one

C22H21ClN4O3S — CID 19289832

About (5E)-5-[[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-yl]methylidene]-3-[(1-ethylpyrazol-4-yl)methyl]-2-sulfanylideneimidazolidin-4-one

(5E)-5-[[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-yl]methylidene]-3-[(1-ethylpyrazol-4-yl)methyl]-2-sulfanylideneimidazolidin-4-one (PubChem CID 19289832) has the molecular formula C22H21ClN4O3S and a molecular weight of 456.96 g/mol. Its IUPAC name is (5E)-5-[[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-yl]methylidene]-3-[(1-ethylpyrazol-4-yl)methyl]-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-yl]methylidene]-3-[(1-ethylpyrazol-4-yl)methyl]-2-sulfanylideneimidazolidin-4-one
• PubChem CID: 19289832
• Molecular Formula: C22H21ClN4O3S
• Molecular Weight: 456.96 g/mol
• Exact Mass: 456.10
• IUPAC Name: (5E)-5-[[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-yl]methylidene]-3-[(1-ethylpyrazol-4-yl)methyl]-2-sulfanylideneimidazolidin-4-one
• SMILES: CCn1cc(CN2C(=O)/C(=C\c3ccc(COc4c(C)cccc4Cl)o3)NC2=S)cn1
• InChI: InChI=1S/C22H21ClN4O3S/c1-3-26-11-15(10-24-26)12-27-21(28)19(25-22(27)31)9-16-7-8-17(30-16)13-29-20-14(2)5-4-6-18(20)23/h4-11H,3,12-13H2,1-2H3,(H,25,31)/b19-9+
• InChIKey: OGDKMOGEETYSEB-DJKKODMXSA-N
• XLogP: 4.29
• TPSA: 72.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.96
LogP ≤ 5	4.29
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-[[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-yl]methylidene]-3-[(1-ethylpyrazol-4-yl)methyl]-2-sulfanylideneimidazolidin-4-one?

The IUPAC name of (5E)-5-[[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-yl]methylidene]-3-[(1-ethylpyrazol-4-yl)methyl]-2-sulfanylideneimidazolidin-4-one (CID 19289832) is (5E)-5-[[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-yl]methylidene]-3-[(1-ethylpyrazol-4-yl)methyl]-2-sulfanylideneimidazolidin-4-one.

What is the SMILES notation for (5E)-5-[[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-yl]methylidene]-3-[(1-ethylpyrazol-4-yl)methyl]-2-sulfanylideneimidazolidin-4-one?

The canonical SMILES for (5E)-5-[[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-yl]methylidene]-3-[(1-ethylpyrazol-4-yl)methyl]-2-sulfanylideneimidazolidin-4-one is CCn1cc(CN2C(=O)/C(=C\c3ccc(COc4c(C)cccc4Cl)o3)NC2=S)cn1.

What is the InChIKey of (5E)-5-[[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-yl]methylidene]-3-[(1-ethylpyrazol-4-yl)methyl]-2-sulfanylideneimidazolidin-4-one?

The InChIKey is OGDKMOGEETYSEB-DJKKODMXSA-N. The full InChI is InChI=1S/C22H21ClN4O3S/c1-3-26-11-15(10-24-26)12-27-21(28)19(25-22(27)31)9-16-7-8-17(30-16)13-29-20-14(2)5-4-6-18(20)23/h4-11H,3,12-13H2,1-2H3,(H,25,31)/b19-9+.

What are the key properties of (5E)-5-[[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-yl]methylidene]-3-[(1-ethylpyrazol-4-yl)methyl]-2-sulfanylideneimidazolidin-4-one?

(5E)-5-[[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-yl]methylidene]-3-[(1-ethylpyrazol-4-yl)methyl]-2-sulfanylideneimidazolidin-4-one has a molecular weight of 456.96 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-yl]methylidene]-3-[(1-ethylpyrazol-4-yl)methyl]-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 19289832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).